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

C22H22N6O — CID 155128761

IUPACN-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(4-methyl-2-pyridinyl)amino]pyrimidine-5-carboxamide
SMILESCc1ccnc(Nc2ncc(C(=O)NCCc3c(C)[nH]c4ccccc34)cn2)c1
InChIInChI=1S/C22H22N6O/c1-14-7-9-23-20(11-14)28-22-25-12-16(13-26-22)21(29)24-10-8-17-15(2)27-19-6-4-3-5-18(17)19/h3-7,9,11-13,27H,8,10H2,1-2H3,(H,24,29)(H,23,25,26,28)
InChIKeyVUMRUFBFICTFKD-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.69
Rot. Bonds6

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

N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(4-methyl-2-pyridinyl)amino]pyrimidine-5-carboxamide (PubChem CID 155128761) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(4-methyl-2-pyridinyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(4-methyl-2-pyridinyl)amino]pyrimidine-5-carboxamide
PubChem CID155128761
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC NameN-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(4-methyl-2-pyridinyl)amino]pyrimidine-5-carboxamide
SMILESCc1ccnc(Nc2ncc(C(=O)NCCc3c(C)[nH]c4ccccc34)cn2)c1
InChIInChI=1S/C22H22N6O/c1-14-7-9-23-20(11-14)28-22-25-12-16(13-26-22)21(29)24-10-8-17-15(2)27-19-6-4-3-5-18(17)19/h3-7,9,11-13,27H,8,10H2,1-2H3,(H,24,29)(H,23,25,26,28)
InChIKeyVUMRUFBFICTFKD-UHFFFAOYSA-N
XLogP3.69
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.69
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-(2-methyl-1H-indol-3-yl)ethyl]-2-[(4-methyl-2-pyridinyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(4-methyl-2-pyridinyl)amino]pyrimidine-5-carboxamide (CID 155128761) is N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(4-methyl-2-pyridinyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(4-methyl-2-pyridinyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(4-methyl-2-pyridinyl)amino]pyrimidine-5-carboxamide is Cc1ccnc(Nc2ncc(C(=O)NCCc3c(C)[nH]c4ccccc34)cn2)c1.
What is the InChIKey of N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(4-methyl-2-pyridinyl)amino]pyrimidine-5-carboxamide?
The InChIKey is VUMRUFBFICTFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-14-7-9-23-20(11-14)28-22-25-12-16(13-26-22)21(29)24-10-8-17-15(2)27-19-6-4-3-5-18(17)19/h3-7,9,11-13,27H,8,10H2,1-2H3,(H,24,29)(H,23,25,26,28).
What are the key properties of N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(4-methyl-2-pyridinyl)amino]pyrimidine-5-carboxamide?
N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(4-methyl-2-pyridinyl)amino]pyrimidine-5-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-[(4-methyl-2-pyridinyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155128761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).