N-[4-amino-2-(2-diethoxyphosphorylethylamino)-6-[methyl-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]formamide

C24H38N7O4P — CID 89051102

IUPACN-[4-amino-2-(2-diethoxyphosphorylethylamino)-6-[methyl-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]formamide
SMILESCCOP(=O)(CCNc1nc(N)c(NC=O)c(N(C)Cc2cccc(CN3CCCC3)c2)n1)OCC
InChIInChI=1S/C24H38N7O4P/c1-4-34-36(33,35-5-2)14-11-26-24-28-22(25)21(27-18-32)23(29-24)30(3)16-19-9-8-10-20(15-19)17-31-12-6-7-13-31/h8-10,15,18H,4-7,11-14,16-17H2,1-3H3,(H,27,32)(H3,25,26,28,29)
InChIKeyRWHHAQWQROVUCU-UHFFFAOYSA-N
MW519.59 g/mol
LogP3.54
Rot. Bonds15

About N-[4-amino-2-(2-diethoxyphosphorylethylamino)-6-[methyl-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]formamide

N-[4-amino-2-(2-diethoxyphosphorylethylamino)-6-[methyl-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]formamide (PubChem CID 89051102) has the molecular formula C24H38N7O4P and a molecular weight of 519.59 g/mol. Its IUPAC name is N-[4-amino-2-(2-diethoxyphosphorylethylamino)-6-[methyl-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]formamide.

Molecular Properties

Compound NameN-[4-amino-2-(2-diethoxyphosphorylethylamino)-6-[methyl-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]formamide
PubChem CID89051102
Molecular FormulaC24H38N7O4P
Molecular Weight519.59 g/mol
Exact Mass519.27
IUPAC NameN-[4-amino-2-(2-diethoxyphosphorylethylamino)-6-[methyl-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]formamide
SMILESCCOP(=O)(CCNc1nc(N)c(NC=O)c(N(C)Cc2cccc(CN3CCCC3)c2)n1)OCC
InChIInChI=1S/C24H38N7O4P/c1-4-34-36(33,35-5-2)14-11-26-24-28-22(25)21(27-18-32)23(29-24)30(3)16-19-9-8-10-20(15-19)17-31-12-6-7-13-31/h8-10,15,18H,4-7,11-14,16-17H2,1-3H3,(H,27,32)(H3,25,26,28,29)
InChIKeyRWHHAQWQROVUCU-UHFFFAOYSA-N
XLogP3.54
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
CID 46240841
4-amino-2-(2-methoxyethylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 91043801
1-methyl-6-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 122149353
1-[[3-(1-diethoxyphosphorylprop-2-enyl)phenyl]methyl]pyrrolidine
CID 87575072
N-[4-amino-2-(cyclopropylamino)-6-methylpyrimidin-5-yl]-2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetamide
CID 163584738
CID 158176465
CID 158176465
1-[[3-(3-diethoxyphosphorylprop-1-enyl)phenyl]methyl]-4-methylpiperazine
CID 91261966
4-amino-2-(2,2-dimethylpropylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 149108631
CID 158535207
CID 158535207
N-[5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]formamide
CID 139495291
ethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 89052846

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-(2-diethoxyphosphorylethylamino)-6-[methyl-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]formamide?
The IUPAC name of N-[4-amino-2-(2-diethoxyphosphorylethylamino)-6-[methyl-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]formamide (CID 89051102) is N-[4-amino-2-(2-diethoxyphosphorylethylamino)-6-[methyl-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]formamide.
What is the SMILES notation for N-[4-amino-2-(2-diethoxyphosphorylethylamino)-6-[methyl-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]formamide?
The canonical SMILES for N-[4-amino-2-(2-diethoxyphosphorylethylamino)-6-[methyl-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]formamide is CCOP(=O)(CCNc1nc(N)c(NC=O)c(N(C)Cc2cccc(CN3CCCC3)c2)n1)OCC.
What is the InChIKey of N-[4-amino-2-(2-diethoxyphosphorylethylamino)-6-[methyl-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]formamide?
The InChIKey is RWHHAQWQROVUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N7O4P/c1-4-34-36(33,35-5-2)14-11-26-24-28-22(25)21(27-18-32)23(29-24)30(3)16-19-9-8-10-20(15-19)17-31-12-6-7-13-31/h8-10,15,18H,4-7,11-14,16-17H2,1-3H3,(H,27,32)(H3,25,26,28,29).
What are the key properties of N-[4-amino-2-(2-diethoxyphosphorylethylamino)-6-[methyl-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]formamide?
N-[4-amino-2-(2-diethoxyphosphorylethylamino)-6-[methyl-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]formamide has a molecular weight of 519.59 g/mol, XLogP of 3.54, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-(2-diethoxyphosphorylethylamino)-6-[methyl-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]formamide is sourced from PubChem (CID 89051102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).