CID 158176465

C50H76BN13O5 — CID 158176465

IUPAC—
SMILESC.CCCCNc1nc(N)c([N+](=O)[O-])c(N(CCC(=O)OCC)Cc2cccc(CN3CCCC3)c2)n1.CCCCNc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CCC(=O)C2.[3H][B]
InChIInChI=1S/C25H37N7O4.C24H34N6O.CH4.BH/c1-3-5-12-27-25-28-23(26)22(32(34)35)24(29-25)31(15-11-21(33)36-4-2)18-20-10-8-9-19(16-20)17-30-13-6-7-14-30;1-2-3-10-26-24-27-22(25)21-15-20(31)9-13-30(23(21)28-24)17-19-8-6-7-18(14-19)16-29-11-4-5-12-29;;/h8-10,16H,3-7,11-15,17-18H2,1-2H3,(H3,26,27,28,29);6-8,14H,2-5,9-13,15-17H2,1H3,(H3,25,26,27,28);1H4;1H/i;;;1T
InChIKeyJPRUEHJGFJQSKD-RGKSJMSNSA-N
MW952.06 g/mol
LogP7.11
Rot. Bonds22

About CID 158176465

CID 158176465 (PubChem CID 158176465) has the molecular formula C50H76BN13O5 and a molecular weight of 952.06 g/mol.

Molecular Properties

Compound NameCID 158176465
PubChem CID158176465
Molecular FormulaC50H76BN13O5
Molecular Weight952.06 g/mol
Exact Mass951.63
IUPAC Name—
SMILESC.CCCCNc1nc(N)c([N+](=O)[O-])c(N(CCC(=O)OCC)Cc2cccc(CN3CCCC3)c2)n1.CCCCNc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CCC(=O)C2.[3H][B]
InChIInChI=1S/C25H37N7O4.C24H34N6O.CH4.BH/c1-3-5-12-27-25-28-23(26)22(32(34)35)24(29-25)31(15-11-21(33)36-4-2)18-20-10-8-9-19(16-20)17-30-13-6-7-14-30;1-2-3-10-26-24-27-22(25)21-15-20(31)9-13-30(23(21)28-24)17-19-8-6-7-18(14-19)16-29-11-4-5-12-29;;/h8-10,16H,3-7,11-15,17-18H2,1-2H3,(H3,26,27,28,29);6-8,14H,2-5,9-13,15-17H2,1H3,(H3,25,26,27,28);1H4;1H/i;;;1T
InChIKeyJPRUEHJGFJQSKD-RGKSJMSNSA-N
XLogP7.11
TPSA227.13 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.06
LogP ≤ 57.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

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-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 89052846
4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one
CID 157212091
CID 158535207
CID 158535207
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-5-nitro-2-(5,5,5-trifluoropentyl)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 163429956
4-amino-2-[2-[ethoxy(methoxy)phosphoryl]ethylamino]-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 162084027
4-amino-2-(2,2-dimethylpropylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 149108631
4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one
CID 158506418
(4-amino-6-chloro-5-nitropyrimidin-2-yl)methanethiol;(4,6-dichloro-5-nitropyrimidin-2-yl)methanethiol;ethyl 2-[[6-amino-5-nitro-2-(sulfanylmethyl)pyrimidin-4-yl]-[(3-ethylphenyl)methyl]amino]acetate;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate
CID 160627341
CID 160943724
CID 160943724
ethyl 2-[(6-amino-2-methyl-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 89445604

Frequently Asked Questions

What is the IUPAC name of CID 158176465?
The IUPAC name of CID 158176465 (CID 158176465) is not available.
What is the SMILES notation for CID 158176465?
The canonical SMILES for CID 158176465 is C.CCCCNc1nc(N)c([N+](=O)[O-])c(N(CCC(=O)OCC)Cc2cccc(CN3CCCC3)c2)n1.CCCCNc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CCC(=O)C2.[3H][B].
What is the InChIKey of CID 158176465?
The InChIKey is JPRUEHJGFJQSKD-RGKSJMSNSA-N. The full InChI is InChI=1S/C25H37N7O4.C24H34N6O.CH4.BH/c1-3-5-12-27-25-28-23(26)22(32(34)35)24(29-25)31(15-11-21(33)36-4-2)18-20-10-8-9-19(16-20)17-30-13-6-7-14-30;1-2-3-10-26-24-27-22(25)21-15-20(31)9-13-30(23(21)28-24)17-19-8-6-7-18(14-19)16-29-11-4-5-12-29;;/h8-10,16H,3-7,11-15,17-18H2,1-2H3,(H3,26,27,28,29);6-8,14H,2-5,9-13,15-17H2,1H3,(H3,25,26,27,28);1H4;1H/i;;;1T.
What are the key properties of CID 158176465?
CID 158176465 has a molecular weight of 952.06 g/mol, XLogP of 7.11, 22 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158176465 is sourced from PubChem (CID 158176465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).