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

C22H27N5O3S — CID 58413379

IUPACN-(4-hydroxycyclohexyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC2CCC(O)CC2)sc2ncnc(Nc3cccnc3OC(C)C)c12
InChIInChI=1S/C22H27N5O3S/c1-12(2)30-21-16(5-4-10-23-21)27-19-17-13(3)18(31-22(17)25-11-24-19)20(29)26-14-6-8-15(28)9-7-14/h4-5,10-12,14-15,28H,6-9H2,1-3H3,(H,26,29)(H,24,25,27)
InChIKeyWJBORESNOZXYHR-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.96
Rot. Bonds6

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

N-(4-hydroxycyclohexyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58413379) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-(4-hydroxycyclohexyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxycyclohexyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID58413379
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-(4-hydroxycyclohexyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC2CCC(O)CC2)sc2ncnc(Nc3cccnc3OC(C)C)c12
InChIInChI=1S/C22H27N5O3S/c1-12(2)30-21-16(5-4-10-23-21)27-19-17-13(3)18(31-22(17)25-11-24-19)20(29)26-14-6-8-15(28)9-7-14/h4-5,10-12,14-15,28H,6-9H2,1-3H3,(H,26,29)(H,24,25,27)
InChIKeyWJBORESNOZXYHR-UHFFFAOYSA-N
XLogP3.96
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxycyclohexyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-hydroxycyclohexyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide (CID 58413379) is N-(4-hydroxycyclohexyl)-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-hydroxycyclohexyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-hydroxycyclohexyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NC2CCC(O)CC2)sc2ncnc(Nc3cccnc3OC(C)C)c12.
What is the InChIKey of N-(4-hydroxycyclohexyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is WJBORESNOZXYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-12(2)30-21-16(5-4-10-23-21)27-19-17-13(3)18(31-22(17)25-11-24-19)20(29)26-14-6-8-15(28)9-7-14/h4-5,10-12,14-15,28H,6-9H2,1-3H3,(H,26,29)(H,24,25,27).
What are the key properties of N-(4-hydroxycyclohexyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
N-(4-hydroxycyclohexyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxycyclohexyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58413379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).