2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;molecular hydrogen

C25H35N7O2 — CID 176696620

IUPAC2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;molecular hydrogen
SMILESCOc1cc(Nc2nccc(Nc3cnc4[nH]c(C)cc4c3)n2)ccc1OC1CC(N(C)C)C1.[H][H].[H][H].[H][H]
InChIInChI=1S/C25H29N7O2.3H2/c1-15-9-16-10-18(14-27-24(16)28-15)29-23-7-8-26-25(31-23)30-17-5-6-21(22(11-17)33-4)34-20-12-19(13-20)32(2)3;;;/h5-11,14,19-20H,12-13H2,1-4H3,(H,27,28)(H2,26,29,30,31);3*1H
InChIKeyQWBWMKDTRXVHLO-UHFFFAOYSA-N
MW465.60 g/mol
LogP5.37
Rot. Bonds8

About 2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;molecular hydrogen

2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;molecular hydrogen (PubChem CID 176696620) has the molecular formula C25H35N7O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;molecular hydrogen.

Molecular Properties

Compound Name2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;molecular hydrogen
PubChem CID176696620
Molecular FormulaC25H35N7O2
Molecular Weight465.60 g/mol
Exact Mass465.29
IUPAC Name2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;molecular hydrogen
SMILESCOc1cc(Nc2nccc(Nc3cnc4[nH]c(C)cc4c3)n2)ccc1OC1CC(N(C)C)C1.[H][H].[H][H].[H][H]
InChIInChI=1S/C25H29N7O2.3H2/c1-15-9-16-10-18(14-27-24(16)28-15)29-23-7-8-26-25(31-23)30-17-5-6-21(22(11-17)33-4)34-20-12-19(13-20)32(2)3;;;/h5-11,14,19-20H,12-13H2,1-4H3,(H,27,28)(H2,26,29,30,31);3*1H
InChIKeyQWBWMKDTRXVHLO-UHFFFAOYSA-N
XLogP5.37
TPSA100.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;molecular hydrogen with MolForge

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Related Compounds

2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen
CID 176696830
3-[[2-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyanilino]pyrimidin-4-yl]amino]-1-[[[3-[2-methoxy-4-[[4-[(8-methyl-1,6-naphthyridin-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]cyclobutyl]-methylamino]methyl]pyridin-1-ium-2-carboxamide
CID 176696815
N,N-dimethylcyclohexanamine;2-methoxy-4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]phenol;molecular hydrogen
CID 176696828
2-N-(3,4-dimethoxyphenyl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine
CID 10133924
2-N-(3,5-dimethylphenyl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine
CID 25104267
2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112903721
2-N-(3-fluoro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826934
N,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol
CID 176696423
4-N-(2-methyl-1H-indol-5-yl)-2-N-[3-(1-sulfanylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine
CID 145496907
2-N,4-N-bis(3,4-dimethylphenyl)pyrimidine-2,4-diamine;hydrochloride
CID 71671107
4-N-(3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine
CID 176696478
2-N-(3,4-dimethoxyphenyl)-4-N-(6-methoxy-1H-indazol-3-yl)pyrimidine-2,4-diamine
CID 71224603

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;molecular hydrogen?
The IUPAC name of 2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;molecular hydrogen (CID 176696620) is 2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;molecular hydrogen.
What is the SMILES notation for 2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;molecular hydrogen?
The canonical SMILES for 2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;molecular hydrogen is COc1cc(Nc2nccc(Nc3cnc4[nH]c(C)cc4c3)n2)ccc1OC1CC(N(C)C)C1.[H][H].[H][H].[H][H].
What is the InChIKey of 2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;molecular hydrogen?
The InChIKey is QWBWMKDTRXVHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2.3H2/c1-15-9-16-10-18(14-27-24(16)28-15)29-23-7-8-26-25(31-23)30-17-5-6-21(22(11-17)33-4)34-20-12-19(13-20)32(2)3;;;/h5-11,14,19-20H,12-13H2,1-4H3,(H,27,28)(H2,26,29,30,31);3*1H.
What are the key properties of 2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;molecular hydrogen?
2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;molecular hydrogen has a molecular weight of 465.60 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;molecular hydrogen is sourced from PubChem (CID 176696620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).