4-[1H-indol-4-yl(methyl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide

C26H29N7O2 — CID 91271255

IUPAC4-[1H-indol-4-yl(methyl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
SMILESCN(c1nc(Nc2ccc(OCCN3CCCC3)cc2)ncc1C(N)=O)c1cccc2[nH]ccc12
InChIInChI=1S/C26H29N7O2/c1-32(23-6-4-5-22-20(23)11-12-28-22)25-21(24(27)34)17-29-26(31-25)30-18-7-9-19(10-8-18)35-16-15-33-13-2-3-14-33/h4-12,17,28H,2-3,13-16H2,1H3,(H2,27,34)(H,29,30,31)
InChIKeyUNCDJTHRVFMTIT-UHFFFAOYSA-N
MW471.57 g/mol
LogP4.04
Rot. Bonds9

About 4-[1H-indol-4-yl(methyl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide

4-[1H-indol-4-yl(methyl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide (PubChem CID 91271255) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 4-[1H-indol-4-yl(methyl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[1H-indol-4-yl(methyl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
PubChem CID91271255
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name4-[1H-indol-4-yl(methyl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
SMILESCN(c1nc(Nc2ccc(OCCN3CCCC3)cc2)ncc1C(N)=O)c1cccc2[nH]ccc12
InChIInChI=1S/C26H29N7O2/c1-32(23-6-4-5-22-20(23)11-12-28-22)25-21(24(27)34)17-29-26(31-25)30-18-7-9-19(10-8-18)35-16-15-33-13-2-3-14-33/h4-12,17,28H,2-3,13-16H2,1H3,(H2,27,34)(H,29,30,31)
InChIKeyUNCDJTHRVFMTIT-UHFFFAOYSA-N
XLogP4.04
TPSA112.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1H-indol-4-yl(methyl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[1H-indol-4-yl(methyl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide (CID 91271255) is 4-[1H-indol-4-yl(methyl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[1H-indol-4-yl(methyl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[1H-indol-4-yl(methyl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide is CN(c1nc(Nc2ccc(OCCN3CCCC3)cc2)ncc1C(N)=O)c1cccc2[nH]ccc12.
What is the InChIKey of 4-[1H-indol-4-yl(methyl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide?
The InChIKey is UNCDJTHRVFMTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-32(23-6-4-5-22-20(23)11-12-28-22)25-21(24(27)34)17-29-26(31-25)30-18-7-9-19(10-8-18)35-16-15-33-13-2-3-14-33/h4-12,17,28H,2-3,13-16H2,1H3,(H2,27,34)(H,29,30,31).
What are the key properties of 4-[1H-indol-4-yl(methyl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide?
4-[1H-indol-4-yl(methyl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide has a molecular weight of 471.57 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1H-indol-4-yl(methyl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 91271255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).