5-fluoro-N-[(1R,5S)-3-methyl-6-bicyclo[3.2.1]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine

C19H21FN6 — CID 130402769

IUPAC5-fluoro-N-[(1R,5S)-3-methyl-6-bicyclo[3.2.1]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
SMILESCC1C[C@H]2CC(Nc3nc(-c4c[nH]c5ncncc45)ncc3F)[C@@H](C1)C2
InChIInChI=1S/C19H21FN6/c1-10-2-11-4-12(3-10)16(5-11)25-19-15(20)8-23-18(26-19)14-7-22-17-13(14)6-21-9-24-17/h6-12,16H,2-5H2,1H3,(H,21,22,24)(H,23,25,26)/t10?,11-,12+,16?/m1/s1
InChIKeyPCICQCLTEYWMJE-QNGPIJNLSA-N
MW352.42 g/mol
LogP3.79
Rot. Bonds3

About 5-fluoro-N-[(1R,5S)-3-methyl-6-bicyclo[3.2.1]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine

5-fluoro-N-[(1R,5S)-3-methyl-6-bicyclo[3.2.1]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine (PubChem CID 130402769) has the molecular formula C19H21FN6 and a molecular weight of 352.42 g/mol. Its IUPAC name is 5-fluoro-N-[(1R,5S)-3-methyl-6-bicyclo[3.2.1]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-N-[(1R,5S)-3-methyl-6-bicyclo[3.2.1]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
PubChem CID130402769
Molecular FormulaC19H21FN6
Molecular Weight352.42 g/mol
Exact Mass352.18
IUPAC Name5-fluoro-N-[(1R,5S)-3-methyl-6-bicyclo[3.2.1]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
SMILESCC1C[C@H]2CC(Nc3nc(-c4c[nH]c5ncncc45)ncc3F)[C@@H](C1)C2
InChIInChI=1S/C19H21FN6/c1-10-2-11-4-12(3-10)16(5-11)25-19-15(20)8-23-18(26-19)14-7-22-17-13(14)6-21-9-24-17/h6-12,16H,2-5H2,1H3,(H,21,22,24)(H,23,25,26)/t10?,11-,12+,16?/m1/s1
InChIKeyPCICQCLTEYWMJE-QNGPIJNLSA-N
XLogP3.79
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-N-[(1R,5S)-3-methyl-6-bicyclo[3.2.1]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine with MolForge

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Related Compounds

5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
CID 130402680
N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 130402586
1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-propan-2-ylurea
CID 130402577
N-[(3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 155476917
1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-phenylurea
CID 130398365
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]pyrimidin-4-amine
CID 122518670
3-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
CID 58964348
cis-(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 67290942
methyl 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 67285014
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrimidin-4-amine
CID 122518647
3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-one
CID 163933610
3-[(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea
CID 67290515

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(1R,5S)-3-methyl-6-bicyclo[3.2.1]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine?
The IUPAC name of 5-fluoro-N-[(1R,5S)-3-methyl-6-bicyclo[3.2.1]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine (CID 130402769) is 5-fluoro-N-[(1R,5S)-3-methyl-6-bicyclo[3.2.1]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-N-[(1R,5S)-3-methyl-6-bicyclo[3.2.1]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-N-[(1R,5S)-3-methyl-6-bicyclo[3.2.1]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine is CC1C[C@H]2CC(Nc3nc(-c4c[nH]c5ncncc45)ncc3F)[C@@H](C1)C2.
What is the InChIKey of 5-fluoro-N-[(1R,5S)-3-methyl-6-bicyclo[3.2.1]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine?
The InChIKey is PCICQCLTEYWMJE-QNGPIJNLSA-N. The full InChI is InChI=1S/C19H21FN6/c1-10-2-11-4-12(3-10)16(5-11)25-19-15(20)8-23-18(26-19)14-7-22-17-13(14)6-21-9-24-17/h6-12,16H,2-5H2,1H3,(H,21,22,24)(H,23,25,26)/t10?,11-,12+,16?/m1/s1.
What are the key properties of 5-fluoro-N-[(1R,5S)-3-methyl-6-bicyclo[3.2.1]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine?
5-fluoro-N-[(1R,5S)-3-methyl-6-bicyclo[3.2.1]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine has a molecular weight of 352.42 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(1R,5S)-3-methyl-6-bicyclo[3.2.1]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 130402769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).