1-[[2-(2-hydroxypropylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol

C28H36N8O4 — CID 11353339

IUPAC1-[[2-(2-hydroxypropylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
SMILESCOc1ccc(CNc2nc(NCC(C)O)nc3c(NCc4ccc(OC)cc4)nc(NCC(C)O)nc23)cc1
InChIInChI=1S/C28H36N8O4/c1-17(37)13-31-27-33-23-24(25(35-27)29-15-19-5-9-21(39-3)10-6-19)34-28(32-14-18(2)38)36-26(23)30-16-20-7-11-22(40-4)12-8-20/h5-12,17-18,37-38H,13-16H2,1-4H3,(H2,29,31,33,35)(H2,30,32,34,36)
InChIKeyMQUAVLQYYGKYCU-UHFFFAOYSA-N
MW548.65 g/mol
LogP3.25
Rot. Bonds14

About 1-[[2-(2-hydroxypropylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol

1-[[2-(2-hydroxypropylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol (PubChem CID 11353339) has the molecular formula C28H36N8O4 and a molecular weight of 548.65 g/mol. Its IUPAC name is 1-[[2-(2-hydroxypropylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[2-(2-hydroxypropylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
PubChem CID11353339
Molecular FormulaC28H36N8O4
Molecular Weight548.65 g/mol
Exact Mass548.29
IUPAC Name1-[[2-(2-hydroxypropylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
SMILESCOc1ccc(CNc2nc(NCC(C)O)nc3c(NCc4ccc(OC)cc4)nc(NCC(C)O)nc23)cc1
InChIInChI=1S/C28H36N8O4/c1-17(37)13-31-27-33-23-24(25(35-27)29-15-19-5-9-21(39-3)10-6-19)34-28(32-14-18(2)38)36-26(23)30-16-20-7-11-22(40-4)12-8-20/h5-12,17-18,37-38H,13-16H2,1-4H3,(H2,29,31,33,35)(H2,30,32,34,36)
InChIKeyMQUAVLQYYGKYCU-UHFFFAOYSA-N
XLogP3.25
TPSA158.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 53.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-[[2-(2-hydroxypropylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol with MolForge

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Related Compounds

2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol
CID 66799385
(2R)-1-[[4,8-bis(ethylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride
CID 134520316
9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine
CID 11762052
6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine
CID 11144193
N-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]hydroxylamine
CID 71417770
2-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]sulfonylethanol
CID 142640760
1-[2,3-difluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]ethanol
CID 142781414
2-N-[(4-methoxyphenyl)methyl]-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112883171
2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 142641893
2-[1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]ethylamino]ethanol
CID 174189613
5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 115620538
2-N,4-N-dibenzyl-7-methoxyquinazoline-2,4-diamine
CID 46850885

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-hydroxypropylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The IUPAC name of 1-[[2-(2-hydroxypropylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol (CID 11353339) is 1-[[2-(2-hydroxypropylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[[2-(2-hydroxypropylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The canonical SMILES for 1-[[2-(2-hydroxypropylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol is COc1ccc(CNc2nc(NCC(C)O)nc3c(NCc4ccc(OC)cc4)nc(NCC(C)O)nc23)cc1.
What is the InChIKey of 1-[[2-(2-hydroxypropylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The InChIKey is MQUAVLQYYGKYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O4/c1-17(37)13-31-27-33-23-24(25(35-27)29-15-19-5-9-21(39-3)10-6-19)34-28(32-14-18(2)38)36-26(23)30-16-20-7-11-22(40-4)12-8-20/h5-12,17-18,37-38H,13-16H2,1-4H3,(H2,29,31,33,35)(H2,30,32,34,36).
What are the key properties of 1-[[2-(2-hydroxypropylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
1-[[2-(2-hydroxypropylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol has a molecular weight of 548.65 g/mol, XLogP of 3.25, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-hydroxypropylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol is sourced from PubChem (CID 11353339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).