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

C23H23FN8O — CID 130398365

IUPAC1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4ncncc34)ncc2F)C1
InChIInChI=1S/C23H23FN8O/c24-19-12-27-21(18-11-26-20-17(18)10-25-13-28-20)32-22(19)29-15-7-4-8-16(9-15)31-23(33)30-14-5-2-1-3-6-14/h1-3,5-6,10-13,15-16H,4,7-9H2,(H,25,26,28)(H,27,29,32)(H2,30,31,33)/t15-,16+/m1/s1
InChIKeyAJFAGFWFVKBNMA-CVEARBPZSA-N
MW446.49 g/mol
LogP4.10
Rot. Bonds5

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

1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-phenylurea (PubChem CID 130398365) has the molecular formula C23H23FN8O and a molecular weight of 446.49 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-phenylurea.

Molecular Properties

Compound Name1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-phenylurea
PubChem CID130398365
Molecular FormulaC23H23FN8O
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC Name1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4ncncc34)ncc2F)C1
InChIInChI=1S/C23H23FN8O/c24-19-12-27-21(18-11-26-20-17(18)10-25-13-28-20)32-22(19)29-15-7-4-8-16(9-15)31-23(33)30-14-5-2-1-3-6-14/h1-3,5-6,10-13,15-16H,4,7-9H2,(H,25,26,28)(H,27,29,32)(H2,30,31,33)/t15-,16+/m1/s1
InChIKeyAJFAGFWFVKBNMA-CVEARBPZSA-N
XLogP4.10
TPSA120.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.10
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-phenylurea 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
N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 130402586
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]-2-methoxyacetamide
CID 77385324
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
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]oxolane-2-carboxamide
CID 77385408
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-[2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 67286015
3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid
CID 77385386
5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
CID 130402680
cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
CID 67285707

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-phenylurea?
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-phenylurea (CID 130398365) is 1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-phenylurea.
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-phenylurea?
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-phenylurea is O=C(Nc1ccccc1)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-phenylurea?
The InChIKey is AJFAGFWFVKBNMA-CVEARBPZSA-N. The full InChI is InChI=1S/C23H23FN8O/c24-19-12-27-21(18-11-26-20-17(18)10-25-13-28-20)32-22(19)29-15-7-4-8-16(9-15)31-23(33)30-14-5-2-1-3-6-14/h1-3,5-6,10-13,15-16H,4,7-9H2,(H,25,26,28)(H,27,29,32)(H2,30,31,33)/t15-,16+/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-phenylurea?
1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-phenylurea has a molecular weight of 446.49 g/mol, XLogP of 4.10, 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-phenylurea is sourced from PubChem (CID 130398365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).