N-(4-benzyl-1-methylpiperidin-4-yl)-2-cyano-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide

C28H36N6O — CID 11598043

IUPACN-(4-benzyl-1-methylpiperidin-4-yl)-2-cyano-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide
SMILESCN1CCC(Cc2ccccc2)(NC(=O)c2cnc(C#N)nc2NCC2CCC3(CC2)CC3)CC1
InChIInChI=1S/C28H36N6O/c1-34-15-13-28(14-16-34,17-21-5-3-2-4-6-21)33-26(35)23-20-30-24(18-29)32-25(23)31-19-22-7-9-27(10-8-22)11-12-27/h2-6,20,22H,7-17,19H2,1H3,(H,33,35)(H,30,31,32)
InChIKeyNBEARLDWGIZSTM-UHFFFAOYSA-N
MW472.64 g/mol
LogP4.17
Rot. Bonds7

About N-(4-benzyl-1-methylpiperidin-4-yl)-2-cyano-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide

N-(4-benzyl-1-methylpiperidin-4-yl)-2-cyano-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide (PubChem CID 11598043) has the molecular formula C28H36N6O and a molecular weight of 472.64 g/mol. Its IUPAC name is N-(4-benzyl-1-methylpiperidin-4-yl)-2-cyano-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-benzyl-1-methylpiperidin-4-yl)-2-cyano-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide
PubChem CID11598043
Molecular FormulaC28H36N6O
Molecular Weight472.64 g/mol
Exact Mass472.30
IUPAC NameN-(4-benzyl-1-methylpiperidin-4-yl)-2-cyano-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide
SMILESCN1CCC(Cc2ccccc2)(NC(=O)c2cnc(C#N)nc2NCC2CCC3(CC2)CC3)CC1
InChIInChI=1S/C28H36N6O/c1-34-15-13-28(14-16-34,17-21-5-3-2-4-6-21)33-26(35)23-20-30-24(18-29)32-25(23)31-19-22-7-9-27(10-8-22)11-12-27/h2-6,20,22H,7-17,19H2,1H3,(H,33,35)(H,30,31,32)
InChIKeyNBEARLDWGIZSTM-UHFFFAOYSA-N
XLogP4.17
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzyl-1-methylpiperidin-4-yl)-2-cyano-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-(4-benzyl-1-methylpiperidin-4-yl)-2-cyano-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide (CID 11598043) is N-(4-benzyl-1-methylpiperidin-4-yl)-2-cyano-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-benzyl-1-methylpiperidin-4-yl)-2-cyano-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-benzyl-1-methylpiperidin-4-yl)-2-cyano-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide is CN1CCC(Cc2ccccc2)(NC(=O)c2cnc(C#N)nc2NCC2CCC3(CC2)CC3)CC1.
What is the InChIKey of N-(4-benzyl-1-methylpiperidin-4-yl)-2-cyano-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide?
The InChIKey is NBEARLDWGIZSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O/c1-34-15-13-28(14-16-34,17-21-5-3-2-4-6-21)33-26(35)23-20-30-24(18-29)32-25(23)31-19-22-7-9-27(10-8-22)11-12-27/h2-6,20,22H,7-17,19H2,1H3,(H,33,35)(H,30,31,32).
What are the key properties of N-(4-benzyl-1-methylpiperidin-4-yl)-2-cyano-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide?
N-(4-benzyl-1-methylpiperidin-4-yl)-2-cyano-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide has a molecular weight of 472.64 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzyl-1-methylpiperidin-4-yl)-2-cyano-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 11598043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).