N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide

C21H23ClN6O2 — CID 170311283

IUPACN-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCN(C(=O)c2cnc(NC(C)c3ccc(C#N)cc3Cl)nc2)C1
InChIInChI=1S/C21H23ClN6O2/c1-13(18-5-4-15(9-23)8-19(18)22)26-21-24-10-16(11-25-21)20(30)28-7-6-17(12-28)27(3)14(2)29/h4-5,8,10-11,13,17H,6-7,12H2,1-3H3,(H,24,25,26)
InChIKeyBYJFTLSTQZLLQH-UHFFFAOYSA-N
MW426.91 g/mol
LogP2.87
Rot. Bonds5

About N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide

N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 170311283) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
PubChem CID170311283
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC NameN-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCN(C(=O)c2cnc(NC(C)c3ccc(C#N)cc3Cl)nc2)C1
InChIInChI=1S/C21H23ClN6O2/c1-13(18-5-4-15(9-23)8-19(18)22)26-21-24-10-16(11-25-21)20(30)28-7-6-17(12-28)27(3)14(2)29/h4-5,8,10-11,13,17H,6-7,12H2,1-3H3,(H,24,25,26)
InChIKeyBYJFTLSTQZLLQH-UHFFFAOYSA-N
XLogP2.87
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[2-[1-(2-chloro-4-fluorophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 170311172
N-[(3S)-1-[2-[[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]amino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 170311841
N-methyl-N-[(3S)-1-[6-[1-(1,3-thiazol-2-yl)ethylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide
CID 162775557
N-[(3S)-1-[6-[[(1S)-1-(3H-benzimidazol-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 146665102
N-[(3S)-1-[6-[(4-chlorophenyl)methylamino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 146670643
N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide
CID 71582386
N-[(3S)-1-[2-(3-chlorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 146430085
N-[(3S)-1-(3,3-dimethyl-4,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-8-carbonyl)pyrrolidin-3-yl]-N-methylacetamide
CID 139351335
1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea
CID 78121032
N-[(3S)-1-[6-(1H-indazol-4-ylmethylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 146664648
N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[(3S)-1-[6-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide;(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanamine
CID 163440006
N-methyl-N-[(3S)-1-[6-(2-pyridin-3-ylpropan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide
CID 146670880

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide (CID 170311283) is N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide is CC(=O)N(C)C1CCN(C(=O)c2cnc(NC(C)c3ccc(C#N)cc3Cl)nc2)C1.
What is the InChIKey of N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is BYJFTLSTQZLLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-13(18-5-4-15(9-23)8-19(18)22)26-21-24-10-16(11-25-21)20(30)28-7-6-17(12-28)27(3)14(2)29/h4-5,8,10-11,13,17H,6-7,12H2,1-3H3,(H,24,25,26).
What are the key properties of N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 426.91 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[1-(2-chloro-4-cyanophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 170311283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).