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

C20H25FN8O — CID 130402577

IUPAC1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4ncncc34)ncc2F)C1
InChIInChI=1S/C20H25FN8O/c1-11(2)26-20(30)28-13-5-3-4-12(6-13)27-19-16(21)9-24-18(29-19)15-8-23-17-14(15)7-22-10-25-17/h7-13H,3-6H2,1-2H3,(H,22,23,25)(H,24,27,29)(H2,26,28,30)/t12-,13+/m1/s1
InChIKeyNEECZQBDWICUIB-OLZOCXBDSA-N
MW412.47 g/mol
LogP2.98
Rot. Bonds5

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

1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-propan-2-ylurea (PubChem CID 130402577) has the molecular formula C20H25FN8O and a molecular weight of 412.47 g/mol. Its IUPAC name is 1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-propan-2-ylurea
PubChem CID130402577
Molecular FormulaC20H25FN8O
Molecular Weight412.47 g/mol
Exact Mass412.21
IUPAC Name1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4ncncc34)ncc2F)C1
InChIInChI=1S/C20H25FN8O/c1-11(2)26-20(30)28-13-5-3-4-12(6-13)27-19-16(21)9-24-18(29-19)15-8-23-17-14(15)7-22-10-25-17/h7-13H,3-6H2,1-2H3,(H,22,23,25)(H,24,27,29)(H2,26,28,30)/t12-,13+/m1/s1
InChIKeyNEECZQBDWICUIB-OLZOCXBDSA-N
XLogP2.98
TPSA120.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-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
5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
CID 130402680
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]butanamide
CID 90160994
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
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide
CID 77385408
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
(2R)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]-3-methylbutanoic acid
CID 146310023

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-propan-2-ylurea?
The IUPAC name of 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) is 1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4ncncc34)ncc2F)C1.
What is the InChIKey of 1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-propan-2-ylurea?
The InChIKey is NEECZQBDWICUIB-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H25FN8O/c1-11(2)26-20(30)28-13-5-3-4-12(6-13)27-19-16(21)9-24-18(29-19)15-8-23-17-14(15)7-22-10-25-17/h7-13H,3-6H2,1-2H3,(H,22,23,25)(H,24,27,29)(H2,26,28,30)/t12-,13+/m1/s1.
What are the key properties of 1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-propan-2-ylurea?
1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-propan-2-ylurea has a molecular weight of 412.47 g/mol, XLogP of 2.98, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-propan-2-ylurea is sourced from PubChem (CID 130402577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).