N-(4-aminobut-2-ynyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

C20H22N6O2S — CID 58413262

IUPACN-(4-aminobut-2-ynyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCC#CCN)sc2ncnc(Nc3cccnc3OC(C)C)c12
InChIInChI=1S/C20H22N6O2S/c1-12(2)28-19-14(7-6-10-23-19)26-17-15-13(3)16(29-20(15)25-11-24-17)18(27)22-9-5-4-8-21/h6-7,10-12H,8-9,21H2,1-3H3,(H,22,27)(H,24,25,26)
InChIKeyTUVHHRQFAFQEQB-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.62
Rot. Bonds6

About N-(4-aminobut-2-ynyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

N-(4-aminobut-2-ynyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58413262) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(4-aminobut-2-ynyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-aminobut-2-ynyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID58413262
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC NameN-(4-aminobut-2-ynyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCC#CCN)sc2ncnc(Nc3cccnc3OC(C)C)c12
InChIInChI=1S/C20H22N6O2S/c1-12(2)28-19-14(7-6-10-23-19)26-17-15-13(3)16(29-20(15)25-11-24-17)18(27)22-9-5-4-8-21/h6-7,10-12H,8-9,21H2,1-3H3,(H,22,27)(H,24,25,26)
InChIKeyTUVHHRQFAFQEQB-UHFFFAOYSA-N
XLogP2.62
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminobut-2-ynyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-aminobut-2-ynyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide (CID 58413262) is N-(4-aminobut-2-ynyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-aminobut-2-ynyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-aminobut-2-ynyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCC#CCN)sc2ncnc(Nc3cccnc3OC(C)C)c12.
What is the InChIKey of N-(4-aminobut-2-ynyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is TUVHHRQFAFQEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-12(2)28-19-14(7-6-10-23-19)26-17-15-13(3)16(29-20(15)25-11-24-17)18(27)22-9-5-4-8-21/h6-7,10-12H,8-9,21H2,1-3H3,(H,22,27)(H,24,25,26).
What are the key properties of N-(4-aminobut-2-ynyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
N-(4-aminobut-2-ynyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobut-2-ynyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58413262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).