ethane;1-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol;1-[[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxamide

C41H47N9O2S — CID 145342024

About ethane;1-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol;1-[[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxamide

ethane;1-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol;1-[[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxamide (PubChem CID 145342024) has the molecular formula C41H47N9O2S and a molecular weight of 729.96 g/mol. Its IUPAC name is ethane;1-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol;1-[[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: ethane;1-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol;1-[[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxamide
• PubChem CID: 145342024
• Molecular Formula: C41H47N9O2S
• Molecular Weight: 729.96 g/mol
• Exact Mass: 729.36
• IUPAC Name: ethane;1-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol;1-[[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxamide
• SMILES: CC.CC(O)CNc1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12.NC(=O)C1(CNc2nc(-c3ccccn3)nc3c2CCC3)CCCC1
• InChI: InChI=1S/C20H18N4OS.C19H23N5O.C2H6/c1-13(25)11-22-19-17-15(14-7-3-2-4-8-14)12-26-20(17)24-18(23-19)16-9-5-6-10-21-16;20-18(25)19(9-2-3-10-19)12-22-16-13-6-5-8-14(13)23-17(24-16)15-7-1-4-11-21-15;1-2/h2-10,12-13,25H,11H2,1H3,(H,22,23,24);1,4,7,11H,2-3,5-6,8-10,12H2,(H2,20,25)(H,22,23,24);1-2H3
• InChIKey: HWJHPRGAIDMFCA-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 164.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.96
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol;1-[[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxamide?

The IUPAC name of ethane;1-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol;1-[[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxamide (CID 145342024) is ethane;1-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol;1-[[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxamide.

What is the SMILES notation for ethane;1-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol;1-[[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxamide?

The canonical SMILES for ethane;1-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol;1-[[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxamide is CC.CC(O)CNc1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12.NC(=O)C1(CNc2nc(-c3ccccn3)nc3c2CCC3)CCCC1.

What is the InChIKey of ethane;1-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol;1-[[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxamide?

The InChIKey is HWJHPRGAIDMFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS.C19H23N5O.C2H6/c1-13(25)11-22-19-17-15(14-7-3-2-4-8-14)12-26-20(17)24-18(23-19)16-9-5-6-10-21-16;20-18(25)19(9-2-3-10-19)12-22-16-13-6-5-8-14(13)23-17(24-16)15-7-1-4-11-21-15;1-2/h2-10,12-13,25H,11H2,1H3,(H,22,23,24);1,4,7,11H,2-3,5-6,8-10,12H2,(H2,20,25)(H,22,23,24);1-2H3.

What are the key properties of ethane;1-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol;1-[[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxamide?

ethane;1-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol;1-[[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxamide has a molecular weight of 729.96 g/mol, XLogP of 7.72, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol;1-[[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 145342024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).