1-(6-amino-3-pyridinyl)-2-[3-[4-[4-(dimethylamino)cyclohexyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]ethanone

C27H29N5OS — CID 160925584

IUPAC1-(6-amino-3-pyridinyl)-2-[3-[4-[4-(dimethylamino)cyclohexyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]ethanone
SMILESCN(C)C1CCC(c2nc(-c3cccc(CC(=O)c4ccc(N)nc4)c3)nc3ccsc23)CC1
InChIInChI=1S/C27H29N5OS/c1-32(2)21-9-6-18(7-10-21)25-26-22(12-13-34-26)30-27(31-25)19-5-3-4-17(14-19)15-23(33)20-8-11-24(28)29-16-20/h3-5,8,11-14,16,18,21H,6-7,9-10,15H2,1-2H3,(H2,28,29)
InChIKeyZJVQEIGPZYTOCY-UHFFFAOYSA-N
MW471.63 g/mol
LogP5.35
Rot. Bonds6

About 1-(6-amino-3-pyridinyl)-2-[3-[4-[4-(dimethylamino)cyclohexyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]ethanone

1-(6-amino-3-pyridinyl)-2-[3-[4-[4-(dimethylamino)cyclohexyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]ethanone (PubChem CID 160925584) has the molecular formula C27H29N5OS and a molecular weight of 471.63 g/mol. Its IUPAC name is 1-(6-amino-3-pyridinyl)-2-[3-[4-[4-(dimethylamino)cyclohexyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-(6-amino-3-pyridinyl)-2-[3-[4-[4-(dimethylamino)cyclohexyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]ethanone
PubChem CID160925584
Molecular FormulaC27H29N5OS
Molecular Weight471.63 g/mol
Exact Mass471.21
IUPAC Name1-(6-amino-3-pyridinyl)-2-[3-[4-[4-(dimethylamino)cyclohexyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]ethanone
SMILESCN(C)C1CCC(c2nc(-c3cccc(CC(=O)c4ccc(N)nc4)c3)nc3ccsc23)CC1
InChIInChI=1S/C27H29N5OS/c1-32(2)21-9-6-18(7-10-21)25-26-22(12-13-34-26)30-27(31-25)19-5-3-4-17(14-19)15-23(33)20-8-11-24(28)29-16-20/h3-5,8,11-14,16,18,21H,6-7,9-10,15H2,1-2H3,(H2,28,29)
InChIKeyZJVQEIGPZYTOCY-UHFFFAOYSA-N
XLogP5.35
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3-pyridinyl)-2-[3-[4-[4-(dimethylamino)cyclohexyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]ethanone?
The IUPAC name of 1-(6-amino-3-pyridinyl)-2-[3-[4-[4-(dimethylamino)cyclohexyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]ethanone (CID 160925584) is 1-(6-amino-3-pyridinyl)-2-[3-[4-[4-(dimethylamino)cyclohexyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-(6-amino-3-pyridinyl)-2-[3-[4-[4-(dimethylamino)cyclohexyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-(6-amino-3-pyridinyl)-2-[3-[4-[4-(dimethylamino)cyclohexyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]ethanone is CN(C)C1CCC(c2nc(-c3cccc(CC(=O)c4ccc(N)nc4)c3)nc3ccsc23)CC1.
What is the InChIKey of 1-(6-amino-3-pyridinyl)-2-[3-[4-[4-(dimethylamino)cyclohexyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]ethanone?
The InChIKey is ZJVQEIGPZYTOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5OS/c1-32(2)21-9-6-18(7-10-21)25-26-22(12-13-34-26)30-27(31-25)19-5-3-4-17(14-19)15-23(33)20-8-11-24(28)29-16-20/h3-5,8,11-14,16,18,21H,6-7,9-10,15H2,1-2H3,(H2,28,29).
What are the key properties of 1-(6-amino-3-pyridinyl)-2-[3-[4-[4-(dimethylamino)cyclohexyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]ethanone?
1-(6-amino-3-pyridinyl)-2-[3-[4-[4-(dimethylamino)cyclohexyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]ethanone has a molecular weight of 471.63 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-3-pyridinyl)-2-[3-[4-[4-(dimethylamino)cyclohexyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]ethanone is sourced from PubChem (CID 160925584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).