methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(3R)-hexan-3-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate

C38H43N5O5 — CID 176639641

IUPACmethyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(3R)-hexan-3-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate
SMILESCCC[C@@H](CC)Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc2ccn(Cc3ccc(C(=O)OC)cc3)c(=O)c12
InChIInChI=1S/C38H43N5O5/c1-6-8-30(7-2)39-35-34-33(21-22-42(36(34)44)23-26-9-15-29(16-10-26)37(45)48-5)40-38(41-35)43(24-27-11-17-31(46-3)18-12-27)25-28-13-19-32(47-4)20-14-28/h9-22,30H,6-8,23-25H2,1-5H3,(H,39,40,41)/t30-/m1/s1
InChIKeyWLVSBOLPVKOFBS-SSEXGKCCSA-N
MW649.79 g/mol
LogP6.84
Rot. Bonds15

About methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(3R)-hexan-3-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate

methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(3R)-hexan-3-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate (PubChem CID 176639641) has the molecular formula C38H43N5O5 and a molecular weight of 649.79 g/mol. Its IUPAC name is methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(3R)-hexan-3-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(3R)-hexan-3-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate
PubChem CID176639641
Molecular FormulaC38H43N5O5
Molecular Weight649.79 g/mol
Exact Mass649.33
IUPAC Namemethyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(3R)-hexan-3-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate
SMILESCCC[C@@H](CC)Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc2ccn(Cc3ccc(C(=O)OC)cc3)c(=O)c12
InChIInChI=1S/C38H43N5O5/c1-6-8-30(7-2)39-35-34-33(21-22-42(36(34)44)23-26-9-15-29(16-10-26)37(45)48-5)40-38(41-35)43(24-27-11-17-31(46-3)18-12-27)25-28-13-19-32(47-4)20-14-28/h9-22,30H,6-8,23-25H2,1-5H3,(H,39,40,41)/t30-/m1/s1
InChIKeyWLVSBOLPVKOFBS-SSEXGKCCSA-N
XLogP6.84
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(3R)-hexan-3-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate with MolForge

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Related Compounds

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]-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
2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methoxypyrido[4,3-d]pyrimidin-5-one
CID 170186548
2-[bis[(4-methoxyphenyl)methyl]amino]-4-(1-hydroxyhexan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 168916884
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
6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfonylpyrido[4,3-d]pyrimidin-5-one
CID 130301434
methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate
CID 43430064
methyl 2-[(Z)-1-methoxy-1-oxobut-2-en-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate
CID 163606503
methyl 5-fluoro-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-4-carboxylate
CID 154942266
6-[(4-methoxyphenyl)methyl]-4-(3-methylanilino)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
CID 118271333

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(3R)-hexan-3-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate?
The IUPAC name of 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) is methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(3R)-hexan-3-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(3R)-hexan-3-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(3R)-hexan-3-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate is CCC[C@@H](CC)Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc2ccn(Cc3ccc(C(=O)OC)cc3)c(=O)c12.
What is the InChIKey of methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(3R)-hexan-3-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate?
The InChIKey is WLVSBOLPVKOFBS-SSEXGKCCSA-N. The full InChI is InChI=1S/C38H43N5O5/c1-6-8-30(7-2)39-35-34-33(21-22-42(36(34)44)23-26-9-15-29(16-10-26)37(45)48-5)40-38(41-35)43(24-27-11-17-31(46-3)18-12-27)25-28-13-19-32(47-4)20-14-28/h9-22,30H,6-8,23-25H2,1-5H3,(H,39,40,41)/t30-/m1/s1.
What are the key properties of methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(3R)-hexan-3-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate?
methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(3R)-hexan-3-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate has a molecular weight of 649.79 g/mol, XLogP of 6.84, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-[[(3R)-hexan-3-yl]amino]-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate is sourced from PubChem (CID 176639641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).