2-chloro-N-[3-[(1S,2R)-2-fluorocyclopropyl]-2H-pyrrol-5-yl]pyrimidin-4-amine

C11H10ClFN4 — CID 160913484

IUPAC2-chloro-N-[3-[(1S,2R)-2-fluorocyclopropyl]-2H-pyrrol-5-yl]pyrimidin-4-amine
SMILESF[C@@H]1C[C@H]1C1=CC(Nc2ccnc(Cl)n2)=NC1
InChIInChI=1S/C11H10ClFN4/c12-11-14-2-1-9(17-11)16-10-3-6(5-15-10)7-4-8(7)13/h1-3,7-8H,4-5H2,(H,14,15,16,17)/t7-,8+/m0/s1
InChIKeyHWHLJKFSAXBUON-JGVFFNPUSA-N
MW252.68 g/mol
LogP2.24
Rot. Bonds2

About 2-chloro-N-[3-[(1S,2R)-2-fluorocyclopropyl]-2H-pyrrol-5-yl]pyrimidin-4-amine

2-chloro-N-[3-[(1S,2R)-2-fluorocyclopropyl]-2H-pyrrol-5-yl]pyrimidin-4-amine (PubChem CID 160913484) has the molecular formula C11H10ClFN4 and a molecular weight of 252.68 g/mol. Its IUPAC name is 2-chloro-N-[3-[(1S,2R)-2-fluorocyclopropyl]-2H-pyrrol-5-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[3-[(1S,2R)-2-fluorocyclopropyl]-2H-pyrrol-5-yl]pyrimidin-4-amine
PubChem CID160913484
Molecular FormulaC11H10ClFN4
Molecular Weight252.68 g/mol
Exact Mass252.06
IUPAC Name2-chloro-N-[3-[(1S,2R)-2-fluorocyclopropyl]-2H-pyrrol-5-yl]pyrimidin-4-amine
SMILESF[C@@H]1C[C@H]1C1=CC(Nc2ccnc(Cl)n2)=NC1
InChIInChI=1S/C11H10ClFN4/c12-11-14-2-1-9(17-11)16-10-3-6(5-15-10)7-4-8(7)13/h1-3,7-8H,4-5H2,(H,14,15,16,17)/t7-,8+/m0/s1
InChIKeyHWHLJKFSAXBUON-JGVFFNPUSA-N
XLogP2.24
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.68
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(1S,2R)-2-fluorocyclopropyl]-2H-pyrrol-5-yl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[3-[(1S,2R)-2-fluorocyclopropyl]-2H-pyrrol-5-yl]pyrimidin-4-amine (CID 160913484) is 2-chloro-N-[3-[(1S,2R)-2-fluorocyclopropyl]-2H-pyrrol-5-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[3-[(1S,2R)-2-fluorocyclopropyl]-2H-pyrrol-5-yl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[3-[(1S,2R)-2-fluorocyclopropyl]-2H-pyrrol-5-yl]pyrimidin-4-amine is F[C@@H]1C[C@H]1C1=CC(Nc2ccnc(Cl)n2)=NC1.
What is the InChIKey of 2-chloro-N-[3-[(1S,2R)-2-fluorocyclopropyl]-2H-pyrrol-5-yl]pyrimidin-4-amine?
The InChIKey is HWHLJKFSAXBUON-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H10ClFN4/c12-11-14-2-1-9(17-11)16-10-3-6(5-15-10)7-4-8(7)13/h1-3,7-8H,4-5H2,(H,14,15,16,17)/t7-,8+/m0/s1.
What are the key properties of 2-chloro-N-[3-[(1S,2R)-2-fluorocyclopropyl]-2H-pyrrol-5-yl]pyrimidin-4-amine?
2-chloro-N-[3-[(1S,2R)-2-fluorocyclopropyl]-2H-pyrrol-5-yl]pyrimidin-4-amine has a molecular weight of 252.68 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(1S,2R)-2-fluorocyclopropyl]-2H-pyrrol-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 160913484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).