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

C39H45N5O5 — CID 176639653

IUPACmethyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-(heptan-4-ylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate
SMILESCCCC(CCC)Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc2ccn(Cc3ccc(C(=O)OC)cc3)c(=O)c12
InChIInChI=1S/C39H45N5O5/c1-6-8-31(9-7-2)40-36-35-34(22-23-43(37(35)45)24-27-10-16-30(17-11-27)38(46)49-5)41-39(42-36)44(25-28-12-18-32(47-3)19-13-28)26-29-14-20-33(48-4)21-15-29/h10-23,31H,6-9,24-26H2,1-5H3,(H,40,41,42)
InChIKeyCCUFPNMMGKHZPN-UHFFFAOYSA-N
MW663.82 g/mol
LogP7.23
Rot. Bonds16

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

methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-(heptan-4-ylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate (PubChem CID 176639653) has the molecular formula C39H45N5O5 and a molecular weight of 663.82 g/mol. Its IUPAC name is methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-(heptan-4-ylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-(heptan-4-ylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate
PubChem CID176639653
Molecular FormulaC39H45N5O5
Molecular Weight663.82 g/mol
Exact Mass663.34
IUPAC Namemethyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-(heptan-4-ylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate
SMILESCCCC(CCC)Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc2ccn(Cc3ccc(C(=O)OC)cc3)c(=O)c12
InChIInChI=1S/C39H45N5O5/c1-6-8-31(9-7-2)40-36-35-34(22-23-43(37(35)45)24-27-10-16-30(17-11-27)38(46)49-5)41-39(42-36)44(25-28-12-18-32(47-3)19-13-28)26-29-14-20-33(48-4)21-15-29/h10-23,31H,6-9,24-26H2,1-5H3,(H,40,41,42)
InChIKeyCCUFPNMMGKHZPN-UHFFFAOYSA-N
XLogP7.23
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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-[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]-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]-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
4-N-heptan-4-yl-2-N,2-N-bis[(4-methoxyphenyl)methyl]pyridine-2,4-diamine
CID 175904266
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-(heptan-4-ylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-(heptan-4-ylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate (CID 176639653) is methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-(heptan-4-ylamino)-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-(heptan-4-ylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-(heptan-4-ylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate is CCCC(CCC)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-(heptan-4-ylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate?
The InChIKey is CCUFPNMMGKHZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N5O5/c1-6-8-31(9-7-2)40-36-35-34(22-23-43(37(35)45)24-27-10-16-30(17-11-27)38(46)49-5)41-39(42-36)44(25-28-12-18-32(47-3)19-13-28)26-29-14-20-33(48-4)21-15-29/h10-23,31H,6-9,24-26H2,1-5H3,(H,40,41,42).
What are the key properties of methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-(heptan-4-ylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate?
methyl 4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-4-(heptan-4-ylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate has a molecular weight of 663.82 g/mol, XLogP of 7.23, 16 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-(heptan-4-ylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate is sourced from PubChem (CID 176639653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).