carbanide;cyclopentanol;ethyl 2-[(6-amino-2-cyclopentyloxy-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;vanadium;yttrium

C49H72N14O14SVY-2 — CID 159592771

IUPACcarbanide;cyclopentanol;ethyl 2-[(6-amino-2-cyclopentyloxy-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;vanadium;yttrium
SMILESCCOC(=O)CN(Cc1ccnc(N2CCOCC2)c1)c1nc(OC2CCCC2)nc(N)c1[N+](=O)[O-].CCOC(=O)CN(Cc1ccnc(N2CCOCC2)c1)c1nc(S(C)(=O)=O)nc(N)c1[N+](=O)[O-].OC1CCCC1.[CH3-].[CH3-].[V].[Y]
InChIInChI=1S/C23H31N7O6.C19H25N7O7S.C5H10O.2CH3.V.Y/c1-2-35-19(31)15-29(14-16-7-8-25-18(13-16)28-9-11-34-12-10-28)22-20(30(32)33)21(24)26-23(27-22)36-17-5-3-4-6-17;1-3-33-15(27)12-25(11-13-4-5-21-14(10-13)24-6-8-32-9-7-24)18-16(26(28)29)17(20)22-19(23-18)34(2,30)31;6-5-3-1-2-4-5;;;;/h7-8,13,17H,2-6,9-12,14-15H2,1H3,(H2,24,26,27);4-5,10H,3,6-9,11-12H2,1-2H3,(H2,20,22,23);5-6H,1-4H2;2*1H3;;/q;;;2*-1;;
InChIKeyKTAPOMMBPWXFJP-UHFFFAOYSA-N
MW1253.12 g/mol
LogP4.08
Rot. Bonds19

About carbanide;cyclopentanol;ethyl 2-[(6-amino-2-cyclopentyloxy-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;vanadium;yttrium

carbanide;cyclopentanol;ethyl 2-[(6-amino-2-cyclopentyloxy-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;vanadium;yttrium (PubChem CID 159592771) has the molecular formula C49H72N14O14SVY-2 and a molecular weight of 1253.12 g/mol. Its IUPAC name is carbanide;cyclopentanol;ethyl 2-[(6-amino-2-cyclopentyloxy-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;vanadium;yttrium.

Molecular Properties

Compound Namecarbanide;cyclopentanol;ethyl 2-[(6-amino-2-cyclopentyloxy-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;vanadium;yttrium
PubChem CID159592771
Molecular FormulaC49H72N14O14SVY-2
Molecular Weight1253.12 g/mol
Exact Mass1252.36
IUPAC Namecarbanide;cyclopentanol;ethyl 2-[(6-amino-2-cyclopentyloxy-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;vanadium;yttrium
SMILESCCOC(=O)CN(Cc1ccnc(N2CCOCC2)c1)c1nc(OC2CCCC2)nc(N)c1[N+](=O)[O-].CCOC(=O)CN(Cc1ccnc(N2CCOCC2)c1)c1nc(S(C)(=O)=O)nc(N)c1[N+](=O)[O-].OC1CCCC1.[CH3-].[CH3-].[V].[Y]
InChIInChI=1S/C23H31N7O6.C19H25N7O7S.C5H10O.2CH3.V.Y/c1-2-35-19(31)15-29(14-16-7-8-25-18(13-16)28-9-11-34-12-10-28)22-20(30(32)33)21(24)26-23(27-22)36-17-5-3-4-6-17;1-3-33-15(27)12-25(11-13-4-5-21-14(10-13)24-6-8-32-9-7-24)18-16(26(28)29)17(20)22-19(23-18)34(2,30)31;6-5-3-1-2-4-5;;;;/h7-8,13,17H,2-6,9-12,14-15H2,1H3,(H2,24,26,27);4-5,10H,3,6-9,11-12H2,1-2H3,(H2,20,22,23);5-6H,1-4H2;2*1H3;;/q;;;2*-1;;
InChIKeyKTAPOMMBPWXFJP-UHFFFAOYSA-N
XLogP4.08
TPSA363.28 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001253.12
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze carbanide;cyclopentanol;ethyl 2-[(6-amino-2-cyclopentyloxy-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;vanadium;yttrium with MolForge

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Related Compounds

carbanide;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;bis(ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate);methane;tungsten;uranium;bis(vanadium)
CID 159457023
CID 160943724
CID 160943724
potassium;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;ethyl 2-[(6-amino-5-nitro-2-pentan-2-yloxypyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;methane;fluoride
CID 158297818
potassium;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;methane;fluoride
CID 158297819
potassium;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;ethyl 2-[[6-amino-5-nitro-2-[(2S)-pentan-2-yl]oxypyrimidin-4-yl]-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane;fluoride
CID 160582249
ethyl 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[3-(cyclopentylmethyl)phenyl]methyl]amino]acetate
CID 118671210
4-amino-2-cyclopentyloxy-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropteridin-6-one
CID 59359801
ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 158216631
ethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 89052846
4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;methane
CID 158859748
ethyl 2-[[6-amino-5-nitro-2-(5,5,5-trifluoropentyl)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 163429956
ethyl 2-[[6-(aminodiazenyl)-2-butoxy-5-nitropyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 126582031

Frequently Asked Questions

What is the IUPAC name of carbanide;cyclopentanol;ethyl 2-[(6-amino-2-cyclopentyloxy-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;vanadium;yttrium?
The IUPAC name of carbanide;cyclopentanol;ethyl 2-[(6-amino-2-cyclopentyloxy-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;vanadium;yttrium (CID 159592771) is carbanide;cyclopentanol;ethyl 2-[(6-amino-2-cyclopentyloxy-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;vanadium;yttrium.
What is the SMILES notation for carbanide;cyclopentanol;ethyl 2-[(6-amino-2-cyclopentyloxy-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;vanadium;yttrium?
The canonical SMILES for carbanide;cyclopentanol;ethyl 2-[(6-amino-2-cyclopentyloxy-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;vanadium;yttrium is CCOC(=O)CN(Cc1ccnc(N2CCOCC2)c1)c1nc(OC2CCCC2)nc(N)c1[N+](=O)[O-].CCOC(=O)CN(Cc1ccnc(N2CCOCC2)c1)c1nc(S(C)(=O)=O)nc(N)c1[N+](=O)[O-].OC1CCCC1.[CH3-].[CH3-].[V].[Y].
What is the InChIKey of carbanide;cyclopentanol;ethyl 2-[(6-amino-2-cyclopentyloxy-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;vanadium;yttrium?
The InChIKey is KTAPOMMBPWXFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O6.C19H25N7O7S.C5H10O.2CH3.V.Y/c1-2-35-19(31)15-29(14-16-7-8-25-18(13-16)28-9-11-34-12-10-28)22-20(30(32)33)21(24)26-23(27-22)36-17-5-3-4-6-17;1-3-33-15(27)12-25(11-13-4-5-21-14(10-13)24-6-8-32-9-7-24)18-16(26(28)29)17(20)22-19(23-18)34(2,30)31;6-5-3-1-2-4-5;;;;/h7-8,13,17H,2-6,9-12,14-15H2,1H3,(H2,24,26,27);4-5,10H,3,6-9,11-12H2,1-2H3,(H2,20,22,23);5-6H,1-4H2;2*1H3;;/q;;;2*-1;;.
What are the key properties of carbanide;cyclopentanol;ethyl 2-[(6-amino-2-cyclopentyloxy-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;vanadium;yttrium?
carbanide;cyclopentanol;ethyl 2-[(6-amino-2-cyclopentyloxy-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;vanadium;yttrium has a molecular weight of 1253.12 g/mol, XLogP of 4.08, 19 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclopentanol;ethyl 2-[(6-amino-2-cyclopentyloxy-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;vanadium;yttrium is sourced from PubChem (CID 159592771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).