2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

C26H33N7O — CID 56666148

IUPAC2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
SMILESCC(C)CNc1nc(N2CCN(Cc3ccccc3)CC2)ncc1C(=O)NCc1cccnc1
InChIInChI=1S/C26H33N7O/c1-20(2)15-28-24-23(25(34)29-17-22-9-6-10-27-16-22)18-30-26(31-24)33-13-11-32(12-14-33)19-21-7-4-3-5-8-21/h3-10,16,18,20H,11-15,17,19H2,1-2H3,(H,29,34)(H,28,30,31)
InChIKeyWGVJYHYDVDOLQK-UHFFFAOYSA-N
MW459.60 g/mol
LogP3.19
Rot. Bonds9

About 2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 56666148) 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-3-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
PubChem CID56666148
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC Name2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
SMILESCC(C)CNc1nc(N2CCN(Cc3ccccc3)CC2)ncc1C(=O)NCc1cccnc1
InChIInChI=1S/C26H33N7O/c1-20(2)15-28-24-23(25(34)29-17-22-9-6-10-27-16-22)18-30-26(31-24)33-13-11-32(12-14-33)19-21-7-4-3-5-8-21/h3-10,16,18,20H,11-15,17,19H2,1-2H3,(H,29,34)(H,28,30,31)
InChIKeyWGVJYHYDVDOLQK-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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Related Compounds

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CID 86279927
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CID 16108892
CID 16108892
CID 16108893
CID 16108893
CID 16108902
CID 16108902
CID 16108904
CID 16108904
CID 134812607
CID 134812607
CID 5328639
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CID 5330237
CID 5330237

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide (CID 56666148) is 2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide is CC(C)CNc1nc(N2CCN(Cc3ccccc3)CC2)ncc1C(=O)NCc1cccnc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is WGVJYHYDVDOLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O/c1-20(2)15-28-24-23(25(34)29-17-22-9-6-10-27-16-22)18-30-26(31-24)33-13-11-32(12-14-33)19-21-7-4-3-5-8-21/h3-10,16,18,20H,11-15,17,19H2,1-2H3,(H,29,34)(H,28,30,31).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide?
2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-3-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-3-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 56666148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).