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

C25H28N6O — CID 155537691

IUPAC2-[(4-tert-butyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
SMILESCc1[nH]c2ccccc2c1CCNC(=O)c1cnc(Nc2cc(C(C)(C)C)ccn2)nc1
InChIInChI=1S/C25H28N6O/c1-16-19(20-7-5-6-8-21(20)30-16)10-12-27-23(32)17-14-28-24(29-15-17)31-22-13-18(9-11-26-22)25(2,3)4/h5-9,11,13-15,30H,10,12H2,1-4H3,(H,27,32)(H,26,28,29,31)
InChIKeyRVLVBKILGBKCPR-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.67
Rot. Bonds6

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

2-[(4-tert-butyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide (PubChem CID 155537691) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[(4-tert-butyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(4-tert-butyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
PubChem CID155537691
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name2-[(4-tert-butyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
SMILESCc1[nH]c2ccccc2c1CCNC(=O)c1cnc(Nc2cc(C(C)(C)C)ccn2)nc1
InChIInChI=1S/C25H28N6O/c1-16-19(20-7-5-6-8-21(20)30-16)10-12-27-23(32)17-14-28-24(29-15-17)31-22-13-18(9-11-26-22)25(2,3)4/h5-9,11,13-15,30H,10,12H2,1-4H3,(H,27,32)(H,26,28,29,31)
InChIKeyRVLVBKILGBKCPR-UHFFFAOYSA-N
XLogP4.67
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.67
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 2-[(4-tert-butyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(4-tert-butyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide (CID 155537691) is 2-[(4-tert-butyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(4-tert-butyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(4-tert-butyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide is Cc1[nH]c2ccccc2c1CCNC(=O)c1cnc(Nc2cc(C(C)(C)C)ccn2)nc1.
What is the InChIKey of 2-[(4-tert-butyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide?
The InChIKey is RVLVBKILGBKCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-16-19(20-7-5-6-8-21(20)30-16)10-12-27-23(32)17-14-28-24(29-15-17)31-22-13-18(9-11-26-22)25(2,3)4/h5-9,11,13-15,30H,10,12H2,1-4H3,(H,27,32)(H,26,28,29,31).
What are the key properties of 2-[(4-tert-butyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide?
2-[(4-tert-butyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 155537691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).