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

C28H36N8O2 — CID 11179879

IUPAC1-[[4,8-bis[benzyl(methyl)amino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
SMILESCC(O)CNc1nc(N(C)Cc2ccccc2)c2nc(NCC(C)O)nc(N(C)Cc3ccccc3)c2n1
InChIInChI=1S/C28H36N8O2/c1-19(37)15-29-27-31-23-24(25(33-27)35(3)17-21-11-7-5-8-12-21)32-28(30-16-20(2)38)34-26(23)36(4)18-22-13-9-6-10-14-22/h5-14,19-20,37-38H,15-18H2,1-4H3,(H,29,31,33)(H,30,32,34)
InChIKeyZWCVXBBGEHWYGL-UHFFFAOYSA-N
MW516.65 g/mol
LogP3.28
Rot. Bonds12

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

1-[[4,8-bis[benzyl(methyl)amino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol (PubChem CID 11179879) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 1-[[4,8-bis[benzyl(methyl)amino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[4,8-bis[benzyl(methyl)amino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
PubChem CID11179879
Molecular FormulaC28H36N8O2
Molecular Weight516.65 g/mol
Exact Mass516.30
IUPAC Name1-[[4,8-bis[benzyl(methyl)amino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
SMILESCC(O)CNc1nc(N(C)Cc2ccccc2)c2nc(NCC(C)O)nc(N(C)Cc3ccccc3)c2n1
InChIInChI=1S/C28H36N8O2/c1-19(37)15-29-27-31-23-24(25(33-27)35(3)17-21-11-7-5-8-12-21)32-28(30-16-20(2)38)34-26(23)36(4)18-22-13-9-6-10-14-22/h5-14,19-20,37-38H,15-18H2,1-4H3,(H,29,31,33)(H,30,32,34)
InChIKeyZWCVXBBGEHWYGL-UHFFFAOYSA-N
XLogP3.28
TPSA122.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Related Compounds

2-{[4,8-Bis(benzylamino)-6-[(2-hydroxyethyl)amino]pyrimido[5,4-d][1,3]diazin-2-yl]amino}ethan-1-ol
CID 11826662
Ethanol, 2-[4-(4-benzylaminoquinazolin-2-yl)piperazin-1-yl]-
CID 1158941
N-(2-(4-Morpholinyl)ethyl)-2-phenyl-4-quinazolinamine
CID 675240
2-{[4,8-Bis(benzylamino)-6-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d][1,3]diazin-2-yl](2-hydroxyethyl)amino}ethan-1-ol
CID 350875
2-(2-Phenylamino-quinazolin-4-ylamino)-ethanol
CID 9549592
ethyl N-[8-[5-(diethylamino)pentan-2-ylamino]-2,3-diphenylpyrido[2,3-b]pyrazin-6-yl]carbamate
CID 418898
2-{[2-(Phenylamino)quinazolin-4-yl]amino}ethanol
CID 1816791
2-(4-{4-[(1-Phenylethyl)amino]quinazolin-2-yl}piperazin-1-yl)ethanol
CID 2989844
1-amino-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinolin-4-yl]amino]propan-2-ol
CID 9906329
2-[4,8-Bis[benzyl(methyl)amino]-2-(2-hydroxyethoxy)pyrimido[5,4-d]pyrimidin-6-yl]oxyethanol
CID 11329331
2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
CID 11433395
ethyl N-[8-(2-diethylaminoethylamino)-2,3-diphenyl-pyrido[2,3-b]pyrazin-6-yl]carbamate
CID 57399266

Frequently Asked Questions

What is the IUPAC name of 1-[[4,8-bis[benzyl(methyl)amino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The IUPAC name of 1-[[4,8-bis[benzyl(methyl)amino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol (CID 11179879) is 1-[[4,8-bis[benzyl(methyl)amino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[[4,8-bis[benzyl(methyl)amino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The canonical SMILES for 1-[[4,8-bis[benzyl(methyl)amino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol is CC(O)CNc1nc(N(C)Cc2ccccc2)c2nc(NCC(C)O)nc(N(C)Cc3ccccc3)c2n1.
What is the InChIKey of 1-[[4,8-bis[benzyl(methyl)amino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The InChIKey is ZWCVXBBGEHWYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O2/c1-19(37)15-29-27-31-23-24(25(33-27)35(3)17-21-11-7-5-8-12-21)32-28(30-16-20(2)38)34-26(23)36(4)18-22-13-9-6-10-14-22/h5-14,19-20,37-38H,15-18H2,1-4H3,(H,29,31,33)(H,30,32,34).
What are the key properties of 1-[[4,8-bis[benzyl(methyl)amino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
1-[[4,8-bis[benzyl(methyl)amino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol has a molecular weight of 516.65 g/mol, XLogP of 3.28, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,8-bis[benzyl(methyl)amino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol is sourced from PubChem (CID 11179879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).