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

C23H23ClN6O — CID 155128754

IUPACN-[2-(5-chloro-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]c4ccc(Cl)cc34)cn2)c1
InChIInChI=1S/C23H23ClN6O/c1-13-8-14(2)28-21(9-13)30-23-26-11-16(12-27-23)22(31)25-7-6-18-15(3)29-20-5-4-17(24)10-19(18)20/h4-5,8-12,29H,6-7H2,1-3H3,(H,25,31)(H,26,27,28,30)
InChIKeyOHRZKQWCWASXDO-UHFFFAOYSA-N
MW434.93 g/mol
LogP4.65
Rot. Bonds6

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

N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide (PubChem CID 155128754) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide
PubChem CID155128754
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC NameN-[2-(5-chloro-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]c4ccc(Cl)cc34)cn2)c1
InChIInChI=1S/C23H23ClN6O/c1-13-8-14(2)28-21(9-13)30-23-26-11-16(12-27-23)22(31)25-7-6-18-15(3)29-20-5-4-17(24)10-19(18)20/h4-5,8-12,29H,6-7H2,1-3H3,(H,25,31)(H,26,27,28,30)
InChIKeyOHRZKQWCWASXDO-UHFFFAOYSA-N
XLogP4.65
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.65
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide (CID 155128754) is N-[2-(5-chloro-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-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(5-chloro-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]c4ccc(Cl)cc34)cn2)c1.
What is the InChIKey of N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide?
The InChIKey is OHRZKQWCWASXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O/c1-13-8-14(2)28-21(9-13)30-23-26-11-16(12-27-23)22(31)25-7-6-18-15(3)29-20-5-4-17(24)10-19(18)20/h4-5,8-12,29H,6-7H2,1-3H3,(H,25,31)(H,26,27,28,30).
What are the key properties of N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide?
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide has a molecular weight of 434.93 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155128754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).