2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide

C20H24ClFN6O2 — CID 122518582

IUPAC2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide
SMILESCNC(=O)C[C@]1(O)CCC[C@H](NC2=C(F)C=NC(c3c[nH]c4ncc(Cl)cc34)N2)C1
InChIInChI=1S/C20H24ClFN6O2/c1-23-16(29)7-20(30)4-2-3-12(6-20)27-19-15(22)10-26-18(28-19)14-9-25-17-13(14)5-11(21)8-24-17/h5,8-10,12,18,27-28,30H,2-4,6-7H2,1H3,(H,23,29)(H,24,25)/t12-,18?,20-/m0/s1
InChIKeyOXHIJCGCEDIOPX-SFIUWABCSA-N
MW434.90 g/mol
LogP2.43
Rot. Bonds5

About 2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide

2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide (PubChem CID 122518582) has the molecular formula C20H24ClFN6O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is 2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide
PubChem CID122518582
Molecular FormulaC20H24ClFN6O2
Molecular Weight434.90 g/mol
Exact Mass434.16
IUPAC Name2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide
SMILESCNC(=O)C[C@]1(O)CCC[C@H](NC2=C(F)C=NC(c3c[nH]c4ncc(Cl)cc34)N2)C1
InChIInChI=1S/C20H24ClFN6O2/c1-23-16(29)7-20(30)4-2-3-12(6-20)27-19-15(22)10-26-18(28-19)14-9-25-17-13(14)5-11(21)8-24-17/h5,8-10,12,18,27-28,30H,2-4,6-7H2,1H3,(H,23,29)(H,24,25)/t12-,18?,20-/m0/s1
InChIKeyOXHIJCGCEDIOPX-SFIUWABCSA-N
XLogP2.43
TPSA114.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 52.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide?
The IUPAC name of 2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide (CID 122518582) is 2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide.
What is the SMILES notation for 2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide?
The canonical SMILES for 2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide is CNC(=O)C[C@]1(O)CCC[C@H](NC2=C(F)C=NC(c3c[nH]c4ncc(Cl)cc34)N2)C1.
What is the InChIKey of 2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide?
The InChIKey is OXHIJCGCEDIOPX-SFIUWABCSA-N. The full InChI is InChI=1S/C20H24ClFN6O2/c1-23-16(29)7-20(30)4-2-3-12(6-20)27-19-15(22)10-26-18(28-19)14-9-25-17-13(14)5-11(21)8-24-17/h5,8-10,12,18,27-28,30H,2-4,6-7H2,1H3,(H,23,29)(H,24,25)/t12-,18?,20-/m0/s1.
What are the key properties of 2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide?
2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide has a molecular weight of 434.90 g/mol, XLogP of 2.43, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide is sourced from PubChem (CID 122518582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).