2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-[[1-[(4-methoxyphenyl)methyl]-3-methylindazol-4-yl]methyl]pyrimidine-2,4-diamine

C35H40N8O3 — CID 123472855

IUPAC2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-[[1-[(4-methoxyphenyl)methyl]-3-methylindazol-4-yl]methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Cn2nc(C)c3c(CNc4ccnc(Nc5cc(N6CCOCC6)cc(N6CCOCC6)c5)n4)cccc32)cc1
InChIInChI=1S/C35H40N8O3/c1-25-34-27(4-3-5-32(34)43(40-25)24-26-6-8-31(44-2)9-7-26)23-37-33-10-11-36-35(39-33)38-28-20-29(41-12-16-45-17-13-41)22-30(21-28)42-14-18-46-19-15-42/h3-11,20-22H,12-19,23-24H2,1-2H3,(H2,36,37,38,39)
InChIKeyOHFRUNCJEVBURR-UHFFFAOYSA-N
MW620.76 g/mol
LogP5.22
Rot. Bonds10

About 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-[[1-[(4-methoxyphenyl)methyl]-3-methylindazol-4-yl]methyl]pyrimidine-2,4-diamine

2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-[[1-[(4-methoxyphenyl)methyl]-3-methylindazol-4-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 123472855) has the molecular formula C35H40N8O3 and a molecular weight of 620.76 g/mol. Its IUPAC name is 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-[[1-[(4-methoxyphenyl)methyl]-3-methylindazol-4-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-[[1-[(4-methoxyphenyl)methyl]-3-methylindazol-4-yl]methyl]pyrimidine-2,4-diamine
PubChem CID123472855
Molecular FormulaC35H40N8O3
Molecular Weight620.76 g/mol
Exact Mass620.32
IUPAC Name2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-[[1-[(4-methoxyphenyl)methyl]-3-methylindazol-4-yl]methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Cn2nc(C)c3c(CNc4ccnc(Nc5cc(N6CCOCC6)cc(N6CCOCC6)c5)n4)cccc32)cc1
InChIInChI=1S/C35H40N8O3/c1-25-34-27(4-3-5-32(34)43(40-25)24-26-6-8-31(44-2)9-7-26)23-37-33-10-11-36-35(39-33)38-28-20-29(41-12-16-45-17-13-41)22-30(21-28)42-14-18-46-19-15-42/h3-11,20-22H,12-19,23-24H2,1-2H3,(H2,36,37,38,39)
InChIKeyOHFRUNCJEVBURR-UHFFFAOYSA-N
XLogP5.22
TPSA101.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.76
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-N-methyl-5-morpholin-4-yl-N-propan-2-ylbenzamide
CID 69324515
N-[2-(4-methoxyphenyl)ethyl]-2-morpholin-4-ylpyrimidin-4-amine
CID 112886567
[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-5-methoxyphenyl]methanol
CID 25015026
4-N-[(2-methylphenyl)methyl]-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 112889811
[3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 69322785
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 112887463
[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl] benzenesulfonate
CID 87689630
4-N-[(4-methoxyphenyl)methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112892502
2-N-(3-methoxyphenyl)-4-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 112904687
2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
CID 52948082
4-N-[(2-fluorophenyl)methyl]-2-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112891171
4-methyl-N-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 171509337

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-[[1-[(4-methoxyphenyl)methyl]-3-methylindazol-4-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-[[1-[(4-methoxyphenyl)methyl]-3-methylindazol-4-yl]methyl]pyrimidine-2,4-diamine (CID 123472855) is 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-[[1-[(4-methoxyphenyl)methyl]-3-methylindazol-4-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-[[1-[(4-methoxyphenyl)methyl]-3-methylindazol-4-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-[[1-[(4-methoxyphenyl)methyl]-3-methylindazol-4-yl]methyl]pyrimidine-2,4-diamine is COc1ccc(Cn2nc(C)c3c(CNc4ccnc(Nc5cc(N6CCOCC6)cc(N6CCOCC6)c5)n4)cccc32)cc1.
What is the InChIKey of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-[[1-[(4-methoxyphenyl)methyl]-3-methylindazol-4-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is OHFRUNCJEVBURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O3/c1-25-34-27(4-3-5-32(34)43(40-25)24-26-6-8-31(44-2)9-7-26)23-37-33-10-11-36-35(39-33)38-28-20-29(41-12-16-45-17-13-41)22-30(21-28)42-14-18-46-19-15-42/h3-11,20-22H,12-19,23-24H2,1-2H3,(H2,36,37,38,39).
What are the key properties of 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-[[1-[(4-methoxyphenyl)methyl]-3-methylindazol-4-yl]methyl]pyrimidine-2,4-diamine?
2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-[[1-[(4-methoxyphenyl)methyl]-3-methylindazol-4-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 620.76 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-[[1-[(4-methoxyphenyl)methyl]-3-methylindazol-4-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 123472855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).