N-[(1R,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide

C23H28FN7O2 — CID 118708562

IUPACN-[(1R,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide
SMILESCc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)N5CCOCC5)C4)n3)c2c1
InChIInChI=1S/C23H28FN7O2/c1-14-9-17-18(12-26-20(17)25-11-14)21-27-13-19(24)22(30-21)28-15-3-2-4-16(10-15)29-23(32)31-5-7-33-8-6-31/h9,11-13,15-16H,2-8,10H2,1H3,(H,25,26)(H,29,32)(H,27,28,30)/t15-,16+/m0/s1
InChIKeyHOHOIGCAWSDCLK-JKSUJKDBSA-N
MW453.52 g/mol
LogP3.23
Rot. Bonds4

About N-[(1R,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide

N-[(1R,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide (PubChem CID 118708562) has the molecular formula C23H28FN7O2 and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide
PubChem CID118708562
Molecular FormulaC23H28FN7O2
Molecular Weight453.52 g/mol
Exact Mass453.23
IUPAC NameN-[(1R,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide
SMILESCc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)N5CCOCC5)C4)n3)c2c1
InChIInChI=1S/C23H28FN7O2/c1-14-9-17-18(12-26-20(17)25-11-14)21-27-13-19(24)22(30-21)28-15-3-2-4-16(10-15)29-23(32)31-5-7-33-8-6-31/h9,11-13,15-16H,2-8,10H2,1H3,(H,25,26)(H,29,32)(H,27,28,30)/t15-,16+/m0/s1
InChIKeyHOHOIGCAWSDCLK-JKSUJKDBSA-N
XLogP3.23
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1R,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide (CID 118708562) is N-[(1R,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide is Cc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)N5CCOCC5)C4)n3)c2c1.
What is the InChIKey of N-[(1R,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide?
The InChIKey is HOHOIGCAWSDCLK-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H28FN7O2/c1-14-9-17-18(12-26-20(17)25-11-14)21-27-13-19(24)22(30-21)28-15-3-2-4-16(10-15)29-23(32)31-5-7-33-8-6-31/h9,11-13,15-16H,2-8,10H2,1H3,(H,25,26)(H,29,32)(H,27,28,30)/t15-,16+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide?
N-[(1R,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide is sourced from PubChem (CID 118708562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).