4-(1H-indol-6-ylamino)-N-(1-methylpiperidin-4-yl)thieno[3,2-d]pyrimidine-6-carboxamide

C21H22N6OS — CID 57434058

IUPAC4-(1H-indol-6-ylamino)-N-(1-methylpiperidin-4-yl)thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCN1CCC(NC(=O)c2cc3ncnc(Nc4ccc5cc[nH]c5c4)c3s2)CC1
InChIInChI=1S/C21H22N6OS/c1-27-8-5-14(6-9-27)26-21(28)18-11-17-19(29-18)20(24-12-23-17)25-15-3-2-13-4-7-22-16(13)10-15/h2-4,7,10-12,14,22H,5-6,8-9H2,1H3,(H,26,28)(H,23,24,25)
InChIKeyIONCLXRTJGCJJT-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.74
Rot. Bonds4

About 4-(1H-indol-6-ylamino)-N-(1-methylpiperidin-4-yl)thieno[3,2-d]pyrimidine-6-carboxamide

4-(1H-indol-6-ylamino)-N-(1-methylpiperidin-4-yl)thieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 57434058) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 4-(1H-indol-6-ylamino)-N-(1-methylpiperidin-4-yl)thieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(1H-indol-6-ylamino)-N-(1-methylpiperidin-4-yl)thieno[3,2-d]pyrimidine-6-carboxamide
PubChem CID57434058
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name4-(1H-indol-6-ylamino)-N-(1-methylpiperidin-4-yl)thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCN1CCC(NC(=O)c2cc3ncnc(Nc4ccc5cc[nH]c5c4)c3s2)CC1
InChIInChI=1S/C21H22N6OS/c1-27-8-5-14(6-9-27)26-21(28)18-11-17-19(29-18)20(24-12-23-17)25-15-3-2-13-4-7-22-16(13)10-15/h2-4,7,10-12,14,22H,5-6,8-9H2,1H3,(H,26,28)(H,23,24,25)
InChIKeyIONCLXRTJGCJJT-UHFFFAOYSA-N
XLogP3.74
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-6-ylamino)-N-(1-methylpiperidin-4-yl)thieno[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(1H-indol-6-ylamino)-N-(1-methylpiperidin-4-yl)thieno[3,2-d]pyrimidine-6-carboxamide (CID 57434058) is 4-(1H-indol-6-ylamino)-N-(1-methylpiperidin-4-yl)thieno[3,2-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(1H-indol-6-ylamino)-N-(1-methylpiperidin-4-yl)thieno[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(1H-indol-6-ylamino)-N-(1-methylpiperidin-4-yl)thieno[3,2-d]pyrimidine-6-carboxamide is CN1CCC(NC(=O)c2cc3ncnc(Nc4ccc5cc[nH]c5c4)c3s2)CC1.
What is the InChIKey of 4-(1H-indol-6-ylamino)-N-(1-methylpiperidin-4-yl)thieno[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is IONCLXRTJGCJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-27-8-5-14(6-9-27)26-21(28)18-11-17-19(29-18)20(24-12-23-17)25-15-3-2-13-4-7-22-16(13)10-15/h2-4,7,10-12,14,22H,5-6,8-9H2,1H3,(H,26,28)(H,23,24,25).
What are the key properties of 4-(1H-indol-6-ylamino)-N-(1-methylpiperidin-4-yl)thieno[3,2-d]pyrimidine-6-carboxamide?
4-(1H-indol-6-ylamino)-N-(1-methylpiperidin-4-yl)thieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 406.52 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-6-ylamino)-N-(1-methylpiperidin-4-yl)thieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 57434058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).