N-[[(3R)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide

C24H34N6O2 — CID 124958791

IUPACN-[[(3R)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide
SMILESCNc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(CN4CCCC4)cc3)C2)ncn1
InChIInChI=1S/C24H34N6O2/c1-25-21-14-22(27-18-26-21)30-13-5-10-24(32,17-30)16-28(2)23(31)20-8-6-19(7-9-20)15-29-11-3-4-12-29/h6-9,14,18,32H,3-5,10-13,15-17H2,1-2H3,(H,25,26,27)/t24-/m0/s1
InChIKeyGIRBXPLNCZYGIN-DEOSSOPVSA-N
MW438.58 g/mol
LogP2.22
Rot. Bonds7

About N-[[(3R)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide

N-[[(3R)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 124958791) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-[[(3R)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[(3R)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide
PubChem CID124958791
Molecular FormulaC24H34N6O2
Molecular Weight438.58 g/mol
Exact Mass438.27
IUPAC NameN-[[(3R)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide
SMILESCNc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(CN4CCCC4)cc3)C2)ncn1
InChIInChI=1S/C24H34N6O2/c1-25-21-14-22(27-18-26-21)30-13-5-10-24(32,17-30)16-28(2)23(31)20-8-6-19(7-9-20)15-29-11-3-4-12-29/h6-9,14,18,32H,3-5,10-13,15-17H2,1-2H3,(H,25,26,27)/t24-/m0/s1
InChIKeyGIRBXPLNCZYGIN-DEOSSOPVSA-N
XLogP2.22
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide?
The IUPAC name of N-[[(3R)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide (CID 124958791) is N-[[(3R)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[[(3R)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide?
The canonical SMILES for N-[[(3R)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide is CNc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(CN4CCCC4)cc3)C2)ncn1.
What is the InChIKey of N-[[(3R)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide?
The InChIKey is GIRBXPLNCZYGIN-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-25-21-14-22(27-18-26-21)30-13-5-10-24(32,17-30)16-28(2)23(31)20-8-6-19(7-9-20)15-29-11-3-4-12-29/h6-9,14,18,32H,3-5,10-13,15-17H2,1-2H3,(H,25,26,27)/t24-/m0/s1.
What are the key properties of N-[[(3R)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide?
N-[[(3R)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 438.58 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 124958791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).