(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-pyridin-2-ylhexan-3-one

C22H20ClFN6O — CID 147465714

IUPAC(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-pyridin-2-ylhexan-3-one
SMILESC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)CCCc1ccccn1
InChIInChI=1S/C22H20ClFN6O/c1-13(19(31)7-4-6-15-5-2-3-8-25-15)29-22-18(24)12-28-21(30-22)17-11-27-20-16(17)9-14(23)10-26-20/h2-3,5,8-13H,4,6-7H2,1H3,(H,26,27)(H,28,29,30)/t13-/m0/s1
InChIKeyFATXXKNIRHKEQU-ZDUSSCGKSA-N
MW438.89 g/mol
LogP4.60
Rot. Bonds8

About (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-pyridin-2-ylhexan-3-one

(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-pyridin-2-ylhexan-3-one (PubChem CID 147465714) has the molecular formula C22H20ClFN6O and a molecular weight of 438.89 g/mol. Its IUPAC name is (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-pyridin-2-ylhexan-3-one.

Molecular Properties

Compound Name(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-pyridin-2-ylhexan-3-one
PubChem CID147465714
Molecular FormulaC22H20ClFN6O
Molecular Weight438.89 g/mol
Exact Mass438.14
IUPAC Name(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-pyridin-2-ylhexan-3-one
SMILESC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)CCCc1ccccn1
InChIInChI=1S/C22H20ClFN6O/c1-13(19(31)7-4-6-15-5-2-3-8-25-15)29-22-18(24)12-28-21(30-22)17-11-27-20-16(17)9-14(23)10-26-20/h2-3,5,8-13H,4,6-7H2,1H3,(H,26,27)(H,28,29,30)/t13-/m0/s1
InChIKeyFATXXKNIRHKEQU-ZDUSSCGKSA-N
XLogP4.60
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-pyridin-2-ylhexan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-pyridin-2-ylhexan-3-one?
The IUPAC name of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-pyridin-2-ylhexan-3-one (CID 147465714) is (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-pyridin-2-ylhexan-3-one.
What is the SMILES notation for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-pyridin-2-ylhexan-3-one?
The canonical SMILES for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-pyridin-2-ylhexan-3-one is C[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)CCCc1ccccn1.
What is the InChIKey of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-pyridin-2-ylhexan-3-one?
The InChIKey is FATXXKNIRHKEQU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20ClFN6O/c1-13(19(31)7-4-6-15-5-2-3-8-25-15)29-22-18(24)12-28-21(30-22)17-11-27-20-16(17)9-14(23)10-26-20/h2-3,5,8-13H,4,6-7H2,1H3,(H,26,27)(H,28,29,30)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-pyridin-2-ylhexan-3-one?
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-pyridin-2-ylhexan-3-one has a molecular weight of 438.89 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-6-pyridin-2-ylhexan-3-one is sourced from PubChem (CID 147465714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).