N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide

C28H32N8O2 — CID 11684932

IUPACN-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESCc1[nH]c2ccc(NC(=O)c3cc(N4CCN(c5ccccn5)CC4)nc(N4CCOCC4)n3)cc2c1C
InChIInChI=1S/C28H32N8O2/c1-19-20(2)30-23-7-6-21(17-22(19)23)31-27(37)24-18-26(33-28(32-24)36-13-15-38-16-14-36)35-11-9-34(10-12-35)25-5-3-4-8-29-25/h3-8,17-18,30H,9-16H2,1-2H3,(H,31,37)
InChIKeyLTNZANZPPUSCSB-UHFFFAOYSA-N
MW512.62 g/mol
LogP3.39
Rot. Bonds5

About N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide

N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide (PubChem CID 11684932) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
PubChem CID11684932
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC NameN-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESCc1[nH]c2ccc(NC(=O)c3cc(N4CCN(c5ccccn5)CC4)nc(N4CCOCC4)n3)cc2c1C
InChIInChI=1S/C28H32N8O2/c1-19-20(2)30-23-7-6-21(17-22(19)23)31-27(37)24-18-26(33-28(32-24)36-13-15-38-16-14-36)35-11-9-34(10-12-35)25-5-3-4-8-29-25/h3-8,17-18,30H,9-16H2,1-2H3,(H,31,37)
InChIKeyLTNZANZPPUSCSB-UHFFFAOYSA-N
XLogP3.39
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide (CID 11684932) is N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide is Cc1[nH]c2ccc(NC(=O)c3cc(N4CCN(c5ccccn5)CC4)nc(N4CCOCC4)n3)cc2c1C.
What is the InChIKey of N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide?
The InChIKey is LTNZANZPPUSCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-19-20(2)30-23-7-6-21(17-22(19)23)31-27(37)24-18-26(33-28(32-24)36-13-15-38-16-14-36)35-11-9-34(10-12-35)25-5-3-4-8-29-25/h3-8,17-18,30H,9-16H2,1-2H3,(H,31,37).
What are the key properties of N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide?
N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide has a molecular weight of 512.62 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 11684932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).