N-[2-(5,7-dichloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide

C23H22Cl2N6O — CID 155135103

IUPACN-[2-(5,7-dichloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide
SMILESCc1cc(C)nc(Nc2ncc(C(=O)NCCc3c(C)[nH]c4c(Cl)cc(Cl)cc34)cn2)c1
InChIInChI=1S/C23H22Cl2N6O/c1-12-6-13(2)29-20(7-12)31-23-27-10-15(11-28-23)22(32)26-5-4-17-14(3)30-21-18(17)8-16(24)9-19(21)25/h6-11,30H,4-5H2,1-3H3,(H,26,32)(H,27,28,29,31)
InChIKeyOVSMRZDOTBJENW-UHFFFAOYSA-N
MW469.38 g/mol
LogP5.30
Rot. Bonds6

About N-[2-(5,7-dichloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide

N-[2-(5,7-dichloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide (PubChem CID 155135103) has the molecular formula C23H22Cl2N6O and a molecular weight of 469.38 g/mol. Its IUPAC name is N-[2-(5,7-dichloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(5,7-dichloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide
PubChem CID155135103
Molecular FormulaC23H22Cl2N6O
Molecular Weight469.38 g/mol
Exact Mass468.12
IUPAC NameN-[2-(5,7-dichloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide
SMILESCc1cc(C)nc(Nc2ncc(C(=O)NCCc3c(C)[nH]c4c(Cl)cc(Cl)cc34)cn2)c1
InChIInChI=1S/C23H22Cl2N6O/c1-12-6-13(2)29-20(7-12)31-23-27-10-15(11-28-23)22(32)26-5-4-17-14(3)30-21-18(17)8-16(24)9-19(21)25/h6-11,30H,4-5H2,1-3H3,(H,26,32)(H,27,28,29,31)
InChIKeyOVSMRZDOTBJENW-UHFFFAOYSA-N
XLogP5.30
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.38
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
CID 16129582
2-((4,6-Dimethylpyridin-2-yl)amino)-N-(2-(2-methyl-1H-indol-3-yl)ethyl)pyrimidine-5-carboxamide
CID 145996528
2-((R)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-N-methylacetamide
CID 44440224
1-(4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-2-(methylamino)ethanone
CID 44440228
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 134543415
(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 134543949
2-[[5-chloro-2-[[2-methyl-3-(4-methylpiperidine-1-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 154640709
N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide
CID 155128753
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide
CID 155128754
N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(6-methyl-2-pyridinyl)amino]pyrimidine-5-carboxamide
CID 155128758
N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(4-methyl-2-pyridinyl)amino]pyrimidine-5-carboxamide
CID 155128761
2-[(4,6-dimethyl-2-pyridinyl)amino]-N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
CID 155128764

Frequently Asked Questions

What is the IUPAC name of N-[2-(5,7-dichloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(5,7-dichloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide (CID 155135103) is N-[2-(5,7-dichloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(5,7-dichloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(5,7-dichloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide is Cc1cc(C)nc(Nc2ncc(C(=O)NCCc3c(C)[nH]c4c(Cl)cc(Cl)cc34)cn2)c1.
What is the InChIKey of N-[2-(5,7-dichloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide?
The InChIKey is OVSMRZDOTBJENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6O/c1-12-6-13(2)29-20(7-12)31-23-27-10-15(11-28-23)22(32)26-5-4-17-14(3)30-21-18(17)8-16(24)9-19(21)25/h6-11,30H,4-5H2,1-3H3,(H,26,32)(H,27,28,29,31).
What are the key properties of N-[2-(5,7-dichloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide?
N-[2-(5,7-dichloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide has a molecular weight of 469.38 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,7-dichloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155135103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).