2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methoxypyrido[4,3-d]pyrimidin-5-one

C29H35N5O5 — CID 170186548

IUPAC2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methoxypyrido[4,3-d]pyrimidin-5-one
SMILESCCC[C@@H](CO)Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc2ccn(OC)c(=O)c12
InChIInChI=1S/C29H35N5O5/c1-5-6-22(19-35)30-27-26-25(15-16-34(39-4)28(26)36)31-29(32-27)33(17-20-7-11-23(37-2)12-8-20)18-21-9-13-24(38-3)14-10-21/h7-16,22,35H,5-6,17-19H2,1-4H3,(H,30,31,32)/t22-/m0/s1
InChIKeyFLCVLECNZZGOGN-QFIPXVFZSA-N
MW533.63 g/mol
LogP3.65
Rot. Bonds13

About 2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methoxypyrido[4,3-d]pyrimidin-5-one

2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methoxypyrido[4,3-d]pyrimidin-5-one (PubChem CID 170186548) has the molecular formula C29H35N5O5 and a molecular weight of 533.63 g/mol. Its IUPAC name is 2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methoxypyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methoxypyrido[4,3-d]pyrimidin-5-one
PubChem CID170186548
Molecular FormulaC29H35N5O5
Molecular Weight533.63 g/mol
Exact Mass533.26
IUPAC Name2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methoxypyrido[4,3-d]pyrimidin-5-one
SMILESCCC[C@@H](CO)Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc2ccn(OC)c(=O)c12
InChIInChI=1S/C29H35N5O5/c1-5-6-22(19-35)30-27-26-25(15-16-34(39-4)28(26)36)31-29(32-27)33(17-20-7-11-23(37-2)12-8-20)18-21-9-13-24(38-3)14-10-21/h7-16,22,35H,5-6,17-19H2,1-4H3,(H,30,31,32)/t22-/m0/s1
InChIKeyFLCVLECNZZGOGN-QFIPXVFZSA-N
XLogP3.65
TPSA110.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(2S)-1-hydroxypentan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-one
CID 176639628
2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-(1-hydroxyhexan-3-ylamino)pyrido[4,3-d]pyrimidin-5-one
CID 176639682
methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-(heptan-4-ylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate
CID 176639653
2-[bis[(4-methoxyphenyl)methyl]amino]-4-(1-hydroxyhexan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 168916884
methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(3R)-hexan-3-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate
CID 176639641
2-[1,3-bis(4-methoxyphenyl)propan-2-yl]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrido[4,3-d]pyrimidin-5-one
CID 176639633
2-amino-4-(1-hydroxypentan-2-ylamino)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186389
(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol
CID 70856449
4-N-heptan-4-yl-2-N,2-N-bis[(4-methoxyphenyl)methyl]pyridine-2,4-diamine
CID 175904266
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
2-[(2-amino-5-fluoroquinazolin-4-yl)amino]pentan-1-ol
CID 167045236
2-(3-methoxyanilino)pentan-1-ol
CID 61050273

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methoxypyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methoxypyrido[4,3-d]pyrimidin-5-one (CID 170186548) is 2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methoxypyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methoxypyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methoxypyrido[4,3-d]pyrimidin-5-one is CCC[C@@H](CO)Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc2ccn(OC)c(=O)c12.
What is the InChIKey of 2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methoxypyrido[4,3-d]pyrimidin-5-one?
The InChIKey is FLCVLECNZZGOGN-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H35N5O5/c1-5-6-22(19-35)30-27-26-25(15-16-34(39-4)28(26)36)31-29(32-27)33(17-20-7-11-23(37-2)12-8-20)18-21-9-13-24(38-3)14-10-21/h7-16,22,35H,5-6,17-19H2,1-4H3,(H,30,31,32)/t22-/m0/s1.
What are the key properties of 2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methoxypyrido[4,3-d]pyrimidin-5-one?
2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methoxypyrido[4,3-d]pyrimidin-5-one has a molecular weight of 533.63 g/mol, XLogP of 3.65, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methoxypyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 170186548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).