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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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).