6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine

C24H25FN8S — CID 59420842

IUPAC6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine
SMILESCc1cc(Nc2cc(N3CC(N4CC[C@H](F)C4)C3)nc(Sc3ccc4ncccc4c3)n2)n[nH]1
InChIInChI=1S/C24H25FN8S/c1-15-9-22(31-30-15)27-21-11-23(33-13-18(14-33)32-8-6-17(25)12-32)29-24(28-21)34-19-4-5-20-16(10-19)3-2-7-26-20/h2-5,7,9-11,17-18H,6,8,12-14H2,1H3,(H2,27,28,29,30,31)/t17-/m0/s1
InChIKeyHCRHLIQQNUCWOF-KRWDZBQOSA-N
MW476.59 g/mol
LogP4.18
Rot. Bonds6

About 6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine

6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine (PubChem CID 59420842) has the molecular formula C24H25FN8S and a molecular weight of 476.59 g/mol. Its IUPAC name is 6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine
PubChem CID59420842
Molecular FormulaC24H25FN8S
Molecular Weight476.59 g/mol
Exact Mass476.19
IUPAC Name6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine
SMILESCc1cc(Nc2cc(N3CC(N4CC[C@H](F)C4)C3)nc(Sc3ccc4ncccc4c3)n2)n[nH]1
InChIInChI=1S/C24H25FN8S/c1-15-9-22(31-30-15)27-21-11-23(33-13-18(14-33)32-8-6-17(25)12-32)29-24(28-21)34-19-4-5-20-16(10-19)3-2-7-26-20/h2-5,7,9-11,17-18H,6,8,12-14H2,1H3,(H2,27,28,29,30,31)/t17-/m0/s1
InChIKeyHCRHLIQQNUCWOF-KRWDZBQOSA-N
XLogP4.18
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine (CID 59420842) is 6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine is Cc1cc(Nc2cc(N3CC(N4CC[C@H](F)C4)C3)nc(Sc3ccc4ncccc4c3)n2)n[nH]1.
What is the InChIKey of 6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine?
The InChIKey is HCRHLIQQNUCWOF-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25FN8S/c1-15-9-22(31-30-15)27-21-11-23(33-13-18(14-33)32-8-6-17(25)12-32)29-24(28-21)34-19-4-5-20-16(10-19)3-2-7-26-20/h2-5,7,9-11,17-18H,6,8,12-14H2,1H3,(H2,27,28,29,30,31)/t17-/m0/s1.
What are the key properties of 6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine?
6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine has a molecular weight of 476.59 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 59420842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).