2-N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-yl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C25H28ClFN8 — CID 134185167

IUPAC2-N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-yl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(NC2C3CC2CN(c2cc(Cl)ncn2)C3)nc2c1C(C)(C)CN2c1ccc(F)cc1
InChIInChI=1S/C25H28ClFN8/c1-25(2)12-35(17-6-4-16(27)5-7-17)23-20(25)22(28-3)32-24(33-23)31-21-14-8-15(21)11-34(10-14)19-9-18(26)29-13-30-19/h4-7,9,13-15,21H,8,10-12H2,1-3H3,(H2,28,31,32,33)
InChIKeyPPCNYPJJIXHXNN-UHFFFAOYSA-N
MW495.01 g/mol
LogP4.47
Rot. Bonds5

About 2-N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-yl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-yl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 134185167) has the molecular formula C25H28ClFN8 and a molecular weight of 495.01 g/mol. Its IUPAC name is 2-N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-yl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-yl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID134185167
Molecular FormulaC25H28ClFN8
Molecular Weight495.01 g/mol
Exact Mass494.21
IUPAC Name2-N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-yl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(NC2C3CC2CN(c2cc(Cl)ncn2)C3)nc2c1C(C)(C)CN2c1ccc(F)cc1
InChIInChI=1S/C25H28ClFN8/c1-25(2)12-35(17-6-4-16(27)5-7-17)23-20(25)22(28-3)32-24(33-23)31-21-14-8-15(21)11-34(10-14)19-9-18(26)29-13-30-19/h4-7,9,13-15,21H,8,10-12H2,1-3H3,(H2,28,31,32,33)
InChIKeyPPCNYPJJIXHXNN-UHFFFAOYSA-N
XLogP4.47
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.01
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-yl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

7-(3,4-difluorophenyl)-4-N,5,5-trimethyl-2-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 138678600
7-(2,4-difluorophenyl)-N,5,5-trimethyl-2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 161188825
4-(4-fluorophenyl)-N-[(1R,5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 146306601
7-(3,4-difluorophenyl)-2-N-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 139415522
7-(2,4-difluorophenyl)-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 139415535
(3aR,6aR)-2-(6-chloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 129380883
4-chloro-6-(3,5-dimethylpiperazin-1-yl)pyrimidine
CID 76837839
2-chloro-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;2-[[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162072044
1-(6-chloropyrimidin-4-yl)-3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridine
CID 163387188
acetylene;7-(2,3-difluorophenyl)-4-N,5,5-trimethyl-2-N-[[(6-methylpyrimidin-4-yl)-propan-2-ylamino]methyl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 145440481
(3aR,6aS)-5-(6-chloropyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 129359487
N-[(1R,5S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-[4-(trifluoromethyl)phenyl]-5,6-dihydroimidazo[1,2-b][1,2,4]triazol-2-amine
CID 146306619

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-yl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-yl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 134185167) is 2-N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-yl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-yl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-yl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CNc1nc(NC2C3CC2CN(c2cc(Cl)ncn2)C3)nc2c1C(C)(C)CN2c1ccc(F)cc1.
What is the InChIKey of 2-N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-yl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is PPCNYPJJIXHXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN8/c1-25(2)12-35(17-6-4-16(27)5-7-17)23-20(25)22(28-3)32-24(33-23)31-21-14-8-15(21)11-34(10-14)19-9-18(26)29-13-30-19/h4-7,9,13-15,21H,8,10-12H2,1-3H3,(H2,28,31,32,33).
What are the key properties of 2-N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-yl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-yl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 495.01 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-yl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 134185167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).