N-[1-(1-methylpyrazol-4-yl)propyl]-4-[6-(propan-2-ylamino)pyrimidin-4-yl]benzamide

C21H26N6O — CID 121497996

IUPACN-[1-(1-methylpyrazol-4-yl)propyl]-4-[6-(propan-2-ylamino)pyrimidin-4-yl]benzamide
SMILESCCC(NC(=O)c1ccc(-c2cc(NC(C)C)ncn2)cc1)c1cnn(C)c1
InChIInChI=1S/C21H26N6O/c1-5-18(17-11-24-27(4)12-17)26-21(28)16-8-6-15(7-9-16)19-10-20(23-13-22-19)25-14(2)3/h6-14,18H,5H2,1-4H3,(H,26,28)(H,22,23,25)
InChIKeyAHLTWPCPLCIBAB-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.58
Rot. Bonds7

About N-[1-(1-methylpyrazol-4-yl)propyl]-4-[6-(propan-2-ylamino)pyrimidin-4-yl]benzamide

N-[1-(1-methylpyrazol-4-yl)propyl]-4-[6-(propan-2-ylamino)pyrimidin-4-yl]benzamide (PubChem CID 121497996) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[1-(1-methylpyrazol-4-yl)propyl]-4-[6-(propan-2-ylamino)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-(1-methylpyrazol-4-yl)propyl]-4-[6-(propan-2-ylamino)pyrimidin-4-yl]benzamide
PubChem CID121497996
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC NameN-[1-(1-methylpyrazol-4-yl)propyl]-4-[6-(propan-2-ylamino)pyrimidin-4-yl]benzamide
SMILESCCC(NC(=O)c1ccc(-c2cc(NC(C)C)ncn2)cc1)c1cnn(C)c1
InChIInChI=1S/C21H26N6O/c1-5-18(17-11-24-27(4)12-17)26-21(28)16-8-6-15(7-9-16)19-10-20(23-13-22-19)25-14(2)3/h6-14,18H,5H2,1-4H3,(H,26,28)(H,22,23,25)
InChIKeyAHLTWPCPLCIBAB-UHFFFAOYSA-N
XLogP3.58
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylpyrazol-4-yl)propyl]-4-[6-(propan-2-ylamino)pyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-(1-methylpyrazol-4-yl)propyl]-4-[6-(propan-2-ylamino)pyrimidin-4-yl]benzamide (CID 121497996) is N-[1-(1-methylpyrazol-4-yl)propyl]-4-[6-(propan-2-ylamino)pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-(1-methylpyrazol-4-yl)propyl]-4-[6-(propan-2-ylamino)pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-(1-methylpyrazol-4-yl)propyl]-4-[6-(propan-2-ylamino)pyrimidin-4-yl]benzamide is CCC(NC(=O)c1ccc(-c2cc(NC(C)C)ncn2)cc1)c1cnn(C)c1.
What is the InChIKey of N-[1-(1-methylpyrazol-4-yl)propyl]-4-[6-(propan-2-ylamino)pyrimidin-4-yl]benzamide?
The InChIKey is AHLTWPCPLCIBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-5-18(17-11-24-27(4)12-17)26-21(28)16-8-6-15(7-9-16)19-10-20(23-13-22-19)25-14(2)3/h6-14,18H,5H2,1-4H3,(H,26,28)(H,22,23,25).
What are the key properties of N-[1-(1-methylpyrazol-4-yl)propyl]-4-[6-(propan-2-ylamino)pyrimidin-4-yl]benzamide?
N-[1-(1-methylpyrazol-4-yl)propyl]-4-[6-(propan-2-ylamino)pyrimidin-4-yl]benzamide has a molecular weight of 378.48 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylpyrazol-4-yl)propyl]-4-[6-(propan-2-ylamino)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 121497996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).