(2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]amino]pentanamide

C20H27N7O — CID 10452450

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]amino]pentanamide
SMILESCC(C)C[C@H](Nc1ccnc(N(C)CCc2ccccn2)n1)C(=O)NCC#N
InChIInChI=1S/C20H27N7O/c1-15(2)14-17(19(28)23-12-9-21)25-18-7-11-24-20(26-18)27(3)13-8-16-6-4-5-10-22-16/h4-7,10-11,15,17H,8,12-14H2,1-3H3,(H,23,28)(H,24,25,26)/t17-/m0/s1
InChIKeyBMCDMBRXDQYMQN-KRWDZBQOSA-N
MW381.48 g/mol
LogP2.02
Rot. Bonds10

About (2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]amino]pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]amino]pentanamide (PubChem CID 10452450) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]amino]pentanamide
PubChem CID10452450
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]amino]pentanamide
SMILESCC(C)C[C@H](Nc1ccnc(N(C)CCc2ccccn2)n1)C(=O)NCC#N
InChIInChI=1S/C20H27N7O/c1-15(2)14-17(19(28)23-12-9-21)25-18-7-11-24-20(26-18)27(3)13-8-16-6-4-5-10-22-16/h4-7,10-11,15,17H,8,12-14H2,1-3H3,(H,23,28)(H,24,25,26)/t17-/m0/s1
InChIKeyBMCDMBRXDQYMQN-KRWDZBQOSA-N
XLogP2.02
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze (2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]amino]pentanamide with MolForge

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Related Compounds

4-N-ethyl-2-N-methyl-2-N-(2-pyridin-2-ylethyl)pyrimidine-2,4-diamine
CID 50983388
(2S)-N-(cyanomethyl)-4-methyl-2-[(2-morpholin-4-ylpyrimidin-4-yl)amino]pentanamide
CID 10449442
(2R)-2-[[2-(dimethylamino)pyrimidin-4-yl]amino]-4-methylpentanoic acid
CID 122049164
2-methyl-3-[methyl(2-pyridin-2-ylethyl)amino]propanoic acid
CID 43538751
2-[methyl(2-pyridin-2-ylethyl)amino]-1-phenylpropan-1-one
CID 43228048
N,N,4-trimethyl-2-(pyridin-2-ylmethylamino)pentanamide
CID 43675023
2-[methyl(2-pyridin-2-ylethyl)amino]-2-phenylacetohydrazide
CID 63572687
4-N-methyl-4-N-(2-pyridin-2-ylethyl)pyrimidine-2,4-diamine
CID 80765765
3-[propan-2-yl(2-pyridin-2-ylethyl)amino]propanenitrile
CID 55207213
(2R)-2-(methanesulfonamido)-4-methyl-N-(pyridin-2-ylmethyl)pentanamide
CID 94033690
(2S)-2-[(2-benzylpyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 122050124
(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]pentanamide
CID 59040852

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]amino]pentanamide (CID 10452450) is (2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]amino]pentanamide is CC(C)C[C@H](Nc1ccnc(N(C)CCc2ccccn2)n1)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]amino]pentanamide?
The InChIKey is BMCDMBRXDQYMQN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N7O/c1-15(2)14-17(19(28)23-12-9-21)25-18-7-11-24-20(26-18)27(3)13-8-16-6-4-5-10-22-16/h4-7,10-11,15,17H,8,12-14H2,1-3H3,(H,23,28)(H,24,25,26)/t17-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]amino]pentanamide has a molecular weight of 381.48 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl(2-pyridin-2-ylethyl)amino]pyrimidin-4-yl]amino]pentanamide is sourced from PubChem (CID 10452450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).