[4-[[(2S)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone

C23H26F3N5O — CID 58485792

IUPAC[4-[[(2S)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone
SMILESCC[C@H](C)Nc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)(F)CC4)nc3F)c12
InChIInChI=1S/C23H26F3N5O/c1-3-13(2)30-22-18-17(11-27-21(18)28-12-29-22)19(32)16-5-4-15(31-20(16)24)10-14-6-8-23(25,26)9-7-14/h4-5,11-14H,3,6-10H2,1-2H3,(H2,27,28,29,30)/t13-/m0/s1
InChIKeyCZUAOQOVKWKEBP-ZDUSSCGKSA-N
MW445.49 g/mol
LogP5.30
Rot. Bonds7

About [4-[[(2S)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone

[4-[[(2S)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone (PubChem CID 58485792) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is [4-[[(2S)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[[(2S)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone
PubChem CID58485792
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC Name[4-[[(2S)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone
SMILESCC[C@H](C)Nc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)(F)CC4)nc3F)c12
InChIInChI=1S/C23H26F3N5O/c1-3-13(2)30-22-18-17(11-27-21(18)28-12-29-22)19(32)16-5-4-15(31-20(16)24)10-14-6-8-23(25,26)9-7-14/h4-5,11-14H,3,6-10H2,1-2H3,(H2,27,28,29,30)/t13-/m0/s1
InChIKeyCZUAOQOVKWKEBP-ZDUSSCGKSA-N
XLogP5.30
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [4-[[(2S)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone with MolForge

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Related Compounds

Y-39983
CID 11507964
Plx8394
CID 90116675
Plx4032
CID 53438230
2-(2-aminopyrimidin-4-yl)-7-(propan-2-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11357740
2-((2-((2-Methyl-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218593
(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
CID 16757525
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-pyrimidin-5-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280235
2-(2-aminopyrimidin-4-yl)-7-methyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11207259
2-(2-aminopyrimidin-4-yl)-7-phenyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11210036
2-[2-(benzylamino)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11267154
2-[2-(phenylamino)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11267850
2-(2-aminopyrimidin-4-yl)-6-(propan-2-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11311779

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone?
The IUPAC name of [4-[[(2S)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone (CID 58485792) is [4-[[(2S)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone.
What is the SMILES notation for [4-[[(2S)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone?
The canonical SMILES for [4-[[(2S)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone is CC[C@H](C)Nc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)(F)CC4)nc3F)c12.
What is the InChIKey of [4-[[(2S)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone?
The InChIKey is CZUAOQOVKWKEBP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-3-13(2)30-22-18-17(11-27-21(18)28-12-29-22)19(32)16-5-4-15(31-20(16)24)10-14-6-8-23(25,26)9-7-14/h4-5,11-14H,3,6-10H2,1-2H3,(H2,27,28,29,30)/t13-/m0/s1.
What are the key properties of [4-[[(2S)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone?
[4-[[(2S)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone has a molecular weight of 445.49 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]methanone is sourced from PubChem (CID 58485792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).