2-amino-4-(1-hydroxypentan-2-ylamino)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one

C24H32N6O2 — CID 170186389

IUPAC2-amino-4-(1-hydroxypentan-2-ylamino)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
SMILESCCCC(CO)Nc1nc(N)nc2ccn(Cc3ccc(CN4CCCC4)cc3)c(=O)c12
InChIInChI=1S/C24H32N6O2/c1-2-5-19(16-31)26-22-21-20(27-24(25)28-22)10-13-30(23(21)32)15-18-8-6-17(7-9-18)14-29-11-3-4-12-29/h6-10,13,19,31H,2-5,11-12,14-16H2,1H3,(H3,25,26,27,28)
InChIKeyLRFHNKYXSPIBJL-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.59
Rot. Bonds9

About 2-amino-4-(1-hydroxypentan-2-ylamino)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one

2-amino-4-(1-hydroxypentan-2-ylamino)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one (PubChem CID 170186389) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-amino-4-(1-hydroxypentan-2-ylamino)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-4-(1-hydroxypentan-2-ylamino)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
PubChem CID170186389
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name2-amino-4-(1-hydroxypentan-2-ylamino)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
SMILESCCCC(CO)Nc1nc(N)nc2ccn(Cc3ccc(CN4CCCC4)cc3)c(=O)c12
InChIInChI=1S/C24H32N6O2/c1-2-5-19(16-31)26-22-21-20(27-24(25)28-22)10-13-30(23(21)32)15-18-8-6-17(7-9-18)14-29-11-3-4-12-29/h6-10,13,19,31H,2-5,11-12,14-16H2,1H3,(H3,25,26,27,28)
InChIKeyLRFHNKYXSPIBJL-UHFFFAOYSA-N
XLogP2.59
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-4-(butylamino)-6-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186115
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
(2R)-2-[[2-amino-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-yl]amino]pentan-1-ol
CID 175472988
2-amino-4-(butylamino)-6-[[4-[4-(2,3-dihydroxypropyl)piperazine-1-carbonyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 168916881
2-[(2-amino-5-fluoroquinazolin-4-yl)amino]pentan-1-ol
CID 167045236
[4-[[2-amino-4-(butylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]phenyl]-oxosulfanium
CID 174109488
2-amino-6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one
CID 169192921
2-amino-4-(butylamino)-6-[[4-[[4-(4-diethoxyphosphorylbutyl)piperazin-1-yl]methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186565
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-6-chloro-4-[[(2R)-pentan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-one
CID 170186588
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-amino-4-(butylamino)-6-[(4-piperazin-1-ylsulfonylphenyl)methyl]pyrido[4,3-d]pyrimidin-5-one
CID 168916871

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1-hydroxypentan-2-ylamino)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-amino-4-(1-hydroxypentan-2-ylamino)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one (CID 170186389) is 2-amino-4-(1-hydroxypentan-2-ylamino)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-4-(1-hydroxypentan-2-ylamino)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-4-(1-hydroxypentan-2-ylamino)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one is CCCC(CO)Nc1nc(N)nc2ccn(Cc3ccc(CN4CCCC4)cc3)c(=O)c12.
What is the InChIKey of 2-amino-4-(1-hydroxypentan-2-ylamino)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is LRFHNKYXSPIBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-2-5-19(16-31)26-22-21-20(27-24(25)28-22)10-13-30(23(21)32)15-18-8-6-17(7-9-18)14-29-11-3-4-12-29/h6-10,13,19,31H,2-5,11-12,14-16H2,1H3,(H3,25,26,27,28).
What are the key properties of 2-amino-4-(1-hydroxypentan-2-ylamino)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
2-amino-4-(1-hydroxypentan-2-ylamino)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 436.56 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1-hydroxypentan-2-ylamino)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 170186389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).