4-(cyclopropylamino)-2-[4-(4-fluoropiperidin-1-yl)anilino]pyrimidine-5-carboxamide

C19H23FN6O — CID 44594378

IUPAC4-(cyclopropylamino)-2-[4-(4-fluoropiperidin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCC(F)CC3)cc2)nc1NC1CC1
InChIInChI=1S/C19H23FN6O/c20-12-7-9-26(10-8-12)15-5-3-14(4-6-15)24-19-22-11-16(17(21)27)18(25-19)23-13-1-2-13/h3-6,11-13H,1-2,7-10H2,(H2,21,27)(H2,22,23,24,25)
InChIKeyKOWLVRYHBXPKFN-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.83
Rot. Bonds6

About 4-(cyclopropylamino)-2-[4-(4-fluoropiperidin-1-yl)anilino]pyrimidine-5-carboxamide

4-(cyclopropylamino)-2-[4-(4-fluoropiperidin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 44594378) has the molecular formula C19H23FN6O and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-(cyclopropylamino)-2-[4-(4-fluoropiperidin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-2-[4-(4-fluoropiperidin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID44594378
Molecular FormulaC19H23FN6O
Molecular Weight370.43 g/mol
Exact Mass370.19
IUPAC Name4-(cyclopropylamino)-2-[4-(4-fluoropiperidin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCC(F)CC3)cc2)nc1NC1CC1
InChIInChI=1S/C19H23FN6O/c20-12-7-9-26(10-8-12)15-5-3-14(4-6-15)24-19-22-11-16(17(21)27)18(25-19)23-13-1-2-13/h3-6,11-13H,1-2,7-10H2,(H2,21,27)(H2,22,23,24,25)
InChIKeyKOWLVRYHBXPKFN-UHFFFAOYSA-N
XLogP2.83
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-2-[4-(4-fluoropiperidin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclopropylamino)-2-[4-(4-fluoropiperidin-1-yl)anilino]pyrimidine-5-carboxamide (CID 44594378) is 4-(cyclopropylamino)-2-[4-(4-fluoropiperidin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclopropylamino)-2-[4-(4-fluoropiperidin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclopropylamino)-2-[4-(4-fluoropiperidin-1-yl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCC(F)CC3)cc2)nc1NC1CC1.
What is the InChIKey of 4-(cyclopropylamino)-2-[4-(4-fluoropiperidin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is KOWLVRYHBXPKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O/c20-12-7-9-26(10-8-12)15-5-3-14(4-6-15)24-19-22-11-16(17(21)27)18(25-19)23-13-1-2-13/h3-6,11-13H,1-2,7-10H2,(H2,21,27)(H2,22,23,24,25).
What are the key properties of 4-(cyclopropylamino)-2-[4-(4-fluoropiperidin-1-yl)anilino]pyrimidine-5-carboxamide?
4-(cyclopropylamino)-2-[4-(4-fluoropiperidin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 370.43 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-2-[4-(4-fluoropiperidin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 44594378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).