N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide

C19H22FN7O — CID 130402586

IUPACN-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide
SMILESCCC(=O)N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4ncncc34)ncc2F)C1
InChIInChI=1S/C19H22FN7O/c1-2-16(28)25-11-4-3-5-12(6-11)26-19-15(20)9-23-18(27-19)14-8-22-17-13(14)7-21-10-24-17/h7-12H,2-6H2,1H3,(H,25,28)(H,21,22,24)(H,23,26,27)/t11-,12+/m0/s1
InChIKeySASCEXRSQQFRHD-NWDGAFQWSA-N
MW383.43 g/mol
LogP2.80
Rot. Bonds5

About N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide

N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide (PubChem CID 130402586) has the molecular formula C19H22FN7O and a molecular weight of 383.43 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide
PubChem CID130402586
Molecular FormulaC19H22FN7O
Molecular Weight383.43 g/mol
Exact Mass383.19
IUPAC NameN-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide
SMILESCCC(=O)N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4ncncc34)ncc2F)C1
InChIInChI=1S/C19H22FN7O/c1-2-16(28)25-11-4-3-5-12(6-11)26-19-15(20)9-23-18(27-19)14-8-22-17-13(14)7-21-10-24-17/h7-12H,2-6H2,1H3,(H,25,28)(H,21,22,24)(H,23,26,27)/t11-,12+/m0/s1
InChIKeySASCEXRSQQFRHD-NWDGAFQWSA-N
XLogP2.80
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide with MolForge

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Related Compounds

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
1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-phenylurea
CID 130398365
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
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]butanamide
CID 90160994
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methoxyacetamide
CID 77385324
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-hydroxy-2,2-dimethylpropanamide
CID 77385446
5-butyl-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide
CID 146326214
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide
CID 77385408
5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
CID 130402680
cis-(1S,3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 90384014
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
5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide
CID 130303863

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide?
The IUPAC name of N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide (CID 130402586) is N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide.
What is the SMILES notation for N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide?
The canonical SMILES for N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide is CCC(=O)N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4ncncc34)ncc2F)C1.
What is the InChIKey of N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide?
The InChIKey is SASCEXRSQQFRHD-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H22FN7O/c1-2-16(28)25-11-4-3-5-12(6-11)26-19-15(20)9-23-18(27-19)14-8-22-17-13(14)7-21-10-24-17/h7-12H,2-6H2,1H3,(H,25,28)(H,21,22,24)(H,23,26,27)/t11-,12+/m0/s1.
What are the key properties of N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide?
N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide has a molecular weight of 383.43 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide is sourced from PubChem (CID 130402586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).