2-[[(1S,2R)-2-aminocyclohexyl]amino]-N-(5,6-dimethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-7-carboxamide

C20H24N6O3S — CID 66664974

IUPAC2-[[(1S,2R)-2-aminocyclohexyl]amino]-N-(5,6-dimethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1ccc(NC(=O)c2csc3cnc(N[C@H]4CCCC[C@H]4N)nc23)nc1OC
InChIInChI=1S/C20H24N6O3S/c1-28-14-7-8-16(25-19(14)29-2)24-18(27)11-10-30-15-9-22-20(26-17(11)15)23-13-6-4-3-5-12(13)21/h7-10,12-13H,3-6,21H2,1-2H3,(H,22,23,26)(H,24,25,27)/t12-,13+/m1/s1
InChIKeyIZFKDEBCTPLCBQ-OLZOCXBDSA-N
MW428.52 g/mol
LogP3.04
Rot. Bonds6

About 2-[[(1S,2R)-2-aminocyclohexyl]amino]-N-(5,6-dimethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-7-carboxamide

2-[[(1S,2R)-2-aminocyclohexyl]amino]-N-(5,6-dimethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 66664974) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-aminocyclohexyl]amino]-N-(5,6-dimethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name2-[[(1S,2R)-2-aminocyclohexyl]amino]-N-(5,6-dimethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID66664974
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name2-[[(1S,2R)-2-aminocyclohexyl]amino]-N-(5,6-dimethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1ccc(NC(=O)c2csc3cnc(N[C@H]4CCCC[C@H]4N)nc23)nc1OC
InChIInChI=1S/C20H24N6O3S/c1-28-14-7-8-16(25-19(14)29-2)24-18(27)11-10-30-15-9-22-20(26-17(11)15)23-13-6-4-3-5-12(13)21/h7-10,12-13H,3-6,21H2,1-2H3,(H,22,23,26)(H,24,25,27)/t12-,13+/m1/s1
InChIKeyIZFKDEBCTPLCBQ-OLZOCXBDSA-N
XLogP3.04
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-aminocyclohexyl]amino]-N-(5,6-dimethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 2-[[(1S,2R)-2-aminocyclohexyl]amino]-N-(5,6-dimethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-7-carboxamide (CID 66664974) is 2-[[(1S,2R)-2-aminocyclohexyl]amino]-N-(5,6-dimethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 2-[[(1S,2R)-2-aminocyclohexyl]amino]-N-(5,6-dimethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 2-[[(1S,2R)-2-aminocyclohexyl]amino]-N-(5,6-dimethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-7-carboxamide is COc1ccc(NC(=O)c2csc3cnc(N[C@H]4CCCC[C@H]4N)nc23)nc1OC.
What is the InChIKey of 2-[[(1S,2R)-2-aminocyclohexyl]amino]-N-(5,6-dimethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is IZFKDEBCTPLCBQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-28-14-7-8-16(25-19(14)29-2)24-18(27)11-10-30-15-9-22-20(26-17(11)15)23-13-6-4-3-5-12(13)21/h7-10,12-13H,3-6,21H2,1-2H3,(H,22,23,26)(H,24,25,27)/t12-,13+/m1/s1.
What are the key properties of 2-[[(1S,2R)-2-aminocyclohexyl]amino]-N-(5,6-dimethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-7-carboxamide?
2-[[(1S,2R)-2-aminocyclohexyl]amino]-N-(5,6-dimethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 428.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-2-aminocyclohexyl]amino]-N-(5,6-dimethoxy-2-pyridinyl)thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 66664974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).