N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-methylimidazole-4-carboxamide

C19H20FN7O — CID 44525928

IUPACN-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)NC1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C19H20FN7O/c1-26-12-21-10-16(26)18(28)23-15-7-9-27(11-15)17-6-8-22-19(25-17)24-14-4-2-13(20)3-5-14/h2-6,8,10,12,15H,7,9,11H2,1H3,(H,23,28)(H,22,24,25)
InChIKeyBWBLNSBBAPSFOJ-UHFFFAOYSA-N
MW381.42 g/mol
LogP2.10
Rot. Bonds5

About N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-methylimidazole-4-carboxamide

N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-methylimidazole-4-carboxamide (PubChem CID 44525928) has the molecular formula C19H20FN7O and a molecular weight of 381.42 g/mol. Its IUPAC name is N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-methylimidazole-4-carboxamide
PubChem CID44525928
Molecular FormulaC19H20FN7O
Molecular Weight381.42 g/mol
Exact Mass381.17
IUPAC NameN-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)NC1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C19H20FN7O/c1-26-12-21-10-16(26)18(28)23-15-7-9-27(11-15)17-6-8-22-19(25-17)24-14-4-2-13(20)3-5-14/h2-6,8,10,12,15H,7,9,11H2,1H3,(H,23,28)(H,22,24,25)
InChIKeyBWBLNSBBAPSFOJ-UHFFFAOYSA-N
XLogP2.10
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-methylimidazole-4-carboxamide (CID 44525928) is N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-methylimidazole-4-carboxamide is Cn1cncc1C(=O)NC1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1.
What is the InChIKey of N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-methylimidazole-4-carboxamide?
The InChIKey is BWBLNSBBAPSFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7O/c1-26-12-21-10-16(26)18(28)23-15-7-9-27(11-15)17-6-8-22-19(25-17)24-14-4-2-13(20)3-5-14/h2-6,8,10,12,15H,7,9,11H2,1H3,(H,23,28)(H,22,24,25).
What are the key properties of N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-methylimidazole-4-carboxamide?
N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 381.42 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 44525928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).