1-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol

C30H40N8O6 — CID 11307993

IUPAC1-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
SMILESCOc1ccc(CNc2nc(NCC(C)O)nc3c(NCc4ccc(OC)c(OC)c4)nc(NCC(C)O)nc23)cc1OC
InChIInChI=1S/C30H40N8O6/c1-17(39)13-33-29-35-25-26(27(37-29)31-15-19-7-9-21(41-3)23(11-19)43-5)36-30(34-14-18(2)40)38-28(25)32-16-20-8-10-22(42-4)24(12-20)44-6/h7-12,17-18,39-40H,13-16H2,1-6H3,(H2,31,33,35,37)(H2,32,34,36,38)
InChIKeyTZNGEPFGWXQHNH-UHFFFAOYSA-N
MW608.70 g/mol
LogP3.26
Rot. Bonds16

About 1-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol

1-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol (PubChem CID 11307993) has the molecular formula C30H40N8O6 and a molecular weight of 608.70 g/mol. Its IUPAC name is 1-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
PubChem CID11307993
Molecular FormulaC30H40N8O6
Molecular Weight608.70 g/mol
Exact Mass608.31
IUPAC Name1-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
SMILESCOc1ccc(CNc2nc(NCC(C)O)nc3c(NCc4ccc(OC)c(OC)c4)nc(NCC(C)O)nc23)cc1OC
InChIInChI=1S/C30H40N8O6/c1-17(39)13-33-29-35-25-26(27(37-29)31-15-19-7-9-21(41-3)23(11-19)43-5)36-30(34-14-18(2)40)38-28(25)32-16-20-8-10-22(42-4)24(12-20)44-6/h7-12,17-18,39-40H,13-16H2,1-6H3,(H2,31,33,35,37)(H2,32,34,36,38)
InChIKeyTZNGEPFGWXQHNH-UHFFFAOYSA-N
XLogP3.26
TPSA177.06 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 53.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The IUPAC name of 1-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol (CID 11307993) is 1-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The canonical SMILES for 1-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol is COc1ccc(CNc2nc(NCC(C)O)nc3c(NCc4ccc(OC)c(OC)c4)nc(NCC(C)O)nc23)cc1OC.
What is the InChIKey of 1-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The InChIKey is TZNGEPFGWXQHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O6/c1-17(39)13-33-29-35-25-26(27(37-29)31-15-19-7-9-21(41-3)23(11-19)43-5)36-30(34-14-18(2)40)38-28(25)32-16-20-8-10-22(42-4)24(12-20)44-6/h7-12,17-18,39-40H,13-16H2,1-6H3,(H2,31,33,35,37)(H2,32,34,36,38).
What are the key properties of 1-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
1-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol has a molecular weight of 608.70 g/mol, XLogP of 3.26, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,8-bis[(3,4-dimethoxyphenyl)methylamino]-2-(2-hydroxypropylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol is sourced from PubChem (CID 11307993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).