N-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-3-carboxamide

C30H39N7O — CID 166132574

IUPACN-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-3-carboxamide
SMILESCC1(C)CCN(Cc2ccc(C(=O)NC3CCN(c4cc(NCc5ccccc5)ncn4)CC3)cn2)CC1
InChIInChI=1S/C30H39N7O/c1-30(2)12-16-36(17-13-30)21-26-9-8-24(20-31-26)29(38)35-25-10-14-37(15-11-25)28-18-27(33-22-34-28)32-19-23-6-4-3-5-7-23/h3-9,18,20,22,25H,10-17,19,21H2,1-2H3,(H,35,38)(H,32,33,34)
InChIKeyWPMULMRBSZTEGN-UHFFFAOYSA-N
MW513.69 g/mol
LogP4.50
Rot. Bonds8

About N-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-3-carboxamide

N-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-3-carboxamide (PubChem CID 166132574) has the molecular formula C30H39N7O and a molecular weight of 513.69 g/mol. Its IUPAC name is N-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-3-carboxamide
PubChem CID166132574
Molecular FormulaC30H39N7O
Molecular Weight513.69 g/mol
Exact Mass513.32
IUPAC NameN-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-3-carboxamide
SMILESCC1(C)CCN(Cc2ccc(C(=O)NC3CCN(c4cc(NCc5ccccc5)ncn4)CC3)cn2)CC1
InChIInChI=1S/C30H39N7O/c1-30(2)12-16-36(17-13-30)21-26-9-8-24(20-31-26)29(38)35-25-10-14-37(15-11-25)28-18-27(33-22-34-28)32-19-23-6-4-3-5-7-23/h3-9,18,20,22,25H,10-17,19,21H2,1-2H3,(H,35,38)(H,32,33,34)
InChIKeyWPMULMRBSZTEGN-UHFFFAOYSA-N
XLogP4.50
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of N-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-3-carboxamide (CID 166132574) is N-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-3-carboxamide is CC1(C)CCN(Cc2ccc(C(=O)NC3CCN(c4cc(NCc5ccccc5)ncn4)CC3)cn2)CC1.
What is the InChIKey of N-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-3-carboxamide?
The InChIKey is WPMULMRBSZTEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O/c1-30(2)12-16-36(17-13-30)21-26-9-8-24(20-31-26)29(38)35-25-10-14-37(15-11-25)28-18-27(33-22-34-28)32-19-23-6-4-3-5-7-23/h3-9,18,20,22,25H,10-17,19,21H2,1-2H3,(H,35,38)(H,32,33,34).
What are the key properties of N-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-3-carboxamide?
N-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-3-carboxamide has a molecular weight of 513.69 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 166132574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).