3-[(3-chloro-2-fluoroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine

C18H20ClFN6 — CID 69237618

IUPAC3-[(3-chloro-2-fluoroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
SMILESCc1c[nH]c2ncnc(N3CCC(N)(CNc4cccc(Cl)c4F)C3)c12
InChIInChI=1S/C18H20ClFN6/c1-11-7-22-16-14(11)17(25-10-24-16)26-6-5-18(21,9-26)8-23-13-4-2-3-12(19)15(13)20/h2-4,7,10,23H,5-6,8-9,21H2,1H3,(H,22,24,25)
InChIKeySOSCGYOXHSJOMO-UHFFFAOYSA-N
MW374.85 g/mol
LogP3.08
Rot. Bonds4

About 3-[(3-chloro-2-fluoroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine

3-[(3-chloro-2-fluoroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine (PubChem CID 69237618) has the molecular formula C18H20ClFN6 and a molecular weight of 374.85 g/mol. Its IUPAC name is 3-[(3-chloro-2-fluoroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name3-[(3-chloro-2-fluoroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
PubChem CID69237618
Molecular FormulaC18H20ClFN6
Molecular Weight374.85 g/mol
Exact Mass374.14
IUPAC Name3-[(3-chloro-2-fluoroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
SMILESCc1c[nH]c2ncnc(N3CCC(N)(CNc4cccc(Cl)c4F)C3)c12
InChIInChI=1S/C18H20ClFN6/c1-11-7-22-16-14(11)17(25-10-24-16)26-6-5-18(21,9-26)8-23-13-4-2-3-12(19)15(13)20/h2-4,7,10,23H,5-6,8-9,21H2,1H3,(H,22,24,25)
InChIKeySOSCGYOXHSJOMO-UHFFFAOYSA-N
XLogP3.08
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-fluoroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
The IUPAC name of 3-[(3-chloro-2-fluoroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine (CID 69237618) is 3-[(3-chloro-2-fluoroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for 3-[(3-chloro-2-fluoroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
The canonical SMILES for 3-[(3-chloro-2-fluoroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine is Cc1c[nH]c2ncnc(N3CCC(N)(CNc4cccc(Cl)c4F)C3)c12.
What is the InChIKey of 3-[(3-chloro-2-fluoroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
The InChIKey is SOSCGYOXHSJOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN6/c1-11-7-22-16-14(11)17(25-10-24-16)26-6-5-18(21,9-26)8-23-13-4-2-3-12(19)15(13)20/h2-4,7,10,23H,5-6,8-9,21H2,1H3,(H,22,24,25).
What are the key properties of 3-[(3-chloro-2-fluoroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
3-[(3-chloro-2-fluoroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine has a molecular weight of 374.85 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-fluoroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 69237618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).