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

C25H28N6O2 — CID 155568953

IUPAC2-[[6-(2-hydroxybutan-2-yl)-2-pyridinyl]amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
SMILESCCC(C)(O)c1cccc(Nc2ncc(C(=O)NCCc3c(C)[nH]c4ccccc34)cn2)n1
InChIInChI=1S/C25H28N6O2/c1-4-25(3,33)21-10-7-11-22(30-21)31-24-27-14-17(15-28-24)23(32)26-13-12-18-16(2)29-20-9-6-5-8-19(18)20/h5-11,14-15,29,33H,4,12-13H2,1-3H3,(H,26,32)(H,27,28,30,31)
InChIKeyUVJHZJFBKYRSRH-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.99
Rot. Bonds8

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

2-[[6-(2-hydroxybutan-2-yl)-2-pyridinyl]amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide (PubChem CID 155568953) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[[6-(2-hydroxybutan-2-yl)-2-pyridinyl]amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[6-(2-hydroxybutan-2-yl)-2-pyridinyl]amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
PubChem CID155568953
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name2-[[6-(2-hydroxybutan-2-yl)-2-pyridinyl]amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
SMILESCCC(C)(O)c1cccc(Nc2ncc(C(=O)NCCc3c(C)[nH]c4ccccc34)cn2)n1
InChIInChI=1S/C25H28N6O2/c1-4-25(3,33)21-10-7-11-22(30-21)31-24-27-14-17(15-28-24)23(32)26-13-12-18-16(2)29-20-9-6-5-8-19(18)20/h5-11,14-15,29,33H,4,12-13H2,1-3H3,(H,26,32)(H,27,28,30,31)
InChIKeyUVJHZJFBKYRSRH-UHFFFAOYSA-N
XLogP3.99
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 24856436
CID 24856436
CID 145996528
CID 145996528
CID 137464159
CID 137464159
CID 137463832
CID 137463832
CID 137471926
CID 137471926
CID 137471929
CID 137471929
CID 137471984
CID 137471984
CID 137471996
CID 137471996
CID 137472006
CID 137472006
CID 137472013
CID 137472013
CID 142592646
CID 142592646
CID 155128753
CID 155128753

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-hydroxybutan-2-yl)-2-pyridinyl]amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[6-(2-hydroxybutan-2-yl)-2-pyridinyl]amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide (CID 155568953) is 2-[[6-(2-hydroxybutan-2-yl)-2-pyridinyl]amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[6-(2-hydroxybutan-2-yl)-2-pyridinyl]amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[6-(2-hydroxybutan-2-yl)-2-pyridinyl]amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide is CCC(C)(O)c1cccc(Nc2ncc(C(=O)NCCc3c(C)[nH]c4ccccc34)cn2)n1.
What is the InChIKey of 2-[[6-(2-hydroxybutan-2-yl)-2-pyridinyl]amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide?
The InChIKey is UVJHZJFBKYRSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-4-25(3,33)21-10-7-11-22(30-21)31-24-27-14-17(15-28-24)23(32)26-13-12-18-16(2)29-20-9-6-5-8-19(18)20/h5-11,14-15,29,33H,4,12-13H2,1-3H3,(H,26,32)(H,27,28,30,31).
What are the key properties of 2-[[6-(2-hydroxybutan-2-yl)-2-pyridinyl]amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide?
2-[[6-(2-hydroxybutan-2-yl)-2-pyridinyl]amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.99, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-hydroxybutan-2-yl)-2-pyridinyl]amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 155568953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).