5-(3-chloro-4-fluorophenyl)-N-[6-(methylamino)-2-(prop-1-en-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide

C19H18ClFN6O — CID 162475230

IUPAC5-(3-chloro-4-fluorophenyl)-N-[6-(methylamino)-2-(prop-1-en-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESC=C(C)Nc1nc(NC)cc(NC(=O)c2ccc(-c3ccc(F)c(Cl)c3)[nH]2)n1
InChIInChI=1S/C19H18ClFN6O/c1-10(2)23-19-26-16(22-3)9-17(27-19)25-18(28)15-7-6-14(24-15)11-4-5-13(21)12(20)8-11/h4-9,24H,1H2,2-3H3,(H3,22,23,25,26,27,28)
InChIKeyZKPLGTXUUTYFMX-UHFFFAOYSA-N
MW400.85 g/mol
LogP4.50
Rot. Bonds6

About 5-(3-chloro-4-fluorophenyl)-N-[6-(methylamino)-2-(prop-1-en-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide

5-(3-chloro-4-fluorophenyl)-N-[6-(methylamino)-2-(prop-1-en-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 162475230) has the molecular formula C19H18ClFN6O and a molecular weight of 400.85 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-N-[6-(methylamino)-2-(prop-1-en-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-N-[6-(methylamino)-2-(prop-1-en-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID162475230
Molecular FormulaC19H18ClFN6O
Molecular Weight400.85 g/mol
Exact Mass400.12
IUPAC Name5-(3-chloro-4-fluorophenyl)-N-[6-(methylamino)-2-(prop-1-en-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESC=C(C)Nc1nc(NC)cc(NC(=O)c2ccc(-c3ccc(F)c(Cl)c3)[nH]2)n1
InChIInChI=1S/C19H18ClFN6O/c1-10(2)23-19-26-16(22-3)9-17(27-19)25-18(28)15-7-6-14(24-15)11-4-5-13(21)12(20)8-11/h4-9,24H,1H2,2-3H3,(H3,22,23,25,26,27,28)
InChIKeyZKPLGTXUUTYFMX-UHFFFAOYSA-N
XLogP4.50
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-N-[6-(methylamino)-2-(prop-1-en-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-N-[6-(methylamino)-2-(prop-1-en-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (CID 162475230) is 5-(3-chloro-4-fluorophenyl)-N-[6-(methylamino)-2-(prop-1-en-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-N-[6-(methylamino)-2-(prop-1-en-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-N-[6-(methylamino)-2-(prop-1-en-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is C=C(C)Nc1nc(NC)cc(NC(=O)c2ccc(-c3ccc(F)c(Cl)c3)[nH]2)n1.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-N-[6-(methylamino)-2-(prop-1-en-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is ZKPLGTXUUTYFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O/c1-10(2)23-19-26-16(22-3)9-17(27-19)25-18(28)15-7-6-14(24-15)11-4-5-13(21)12(20)8-11/h4-9,24H,1H2,2-3H3,(H3,22,23,25,26,27,28).
What are the key properties of 5-(3-chloro-4-fluorophenyl)-N-[6-(methylamino)-2-(prop-1-en-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
5-(3-chloro-4-fluorophenyl)-N-[6-(methylamino)-2-(prop-1-en-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 400.85 g/mol, XLogP of 4.50, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-N-[6-(methylamino)-2-(prop-1-en-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 162475230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).