2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

C26H33N7O — CID 56666149

IUPAC2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCC(C)CNc1nc(N2CCN(Cc3ccccc3)CC2)ncc1C(=O)NCc1ccccn1
InChIInChI=1S/C26H33N7O/c1-20(2)16-28-24-23(25(34)29-17-22-10-6-7-11-27-22)18-30-26(31-24)33-14-12-32(13-15-33)19-21-8-4-3-5-9-21/h3-11,18,20H,12-17,19H2,1-2H3,(H,29,34)(H,28,30,31)
InChIKeyNDKLFAGJBUTPPX-UHFFFAOYSA-N
MW459.60 g/mol
LogP3.19
Rot. Bonds9

About 2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 56666149) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID56666149
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC Name2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCC(C)CNc1nc(N2CCN(Cc3ccccc3)CC2)ncc1C(=O)NCc1ccccn1
InChIInChI=1S/C26H33N7O/c1-20(2)16-28-24-23(25(34)29-17-22-10-6-7-11-27-22)18-30-26(31-24)33-14-12-32(13-15-33)19-21-8-4-3-5-9-21/h3-11,18,20H,12-17,19H2,1-2H3,(H,29,34)(H,28,30,31)
InChIKeyNDKLFAGJBUTPPX-UHFFFAOYSA-N
XLogP3.19
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide (CID 56666149) is 2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide is CC(C)CNc1nc(N2CCN(Cc3ccccc3)CC2)ncc1C(=O)NCc1ccccn1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is NDKLFAGJBUTPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O/c1-20(2)16-28-24-23(25(34)29-17-22-10-6-7-11-27-22)18-30-26(31-24)33-14-12-32(13-15-33)19-21-8-4-3-5-9-21/h3-11,18,20H,12-17,19H2,1-2H3,(H,29,34)(H,28,30,31).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 459.60 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 56666149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).