3-[[(5R)-2-[4-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutanenitrile

C23H27N7OS — CID 176866913

About 3-[[(5R)-2-[4-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutanenitrile

3-[[(5R)-2-[4-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutanenitrile (PubChem CID 176866913) has the molecular formula C23H27N7OS and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-[[(5R)-2-[4-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutanenitrile.

Molecular Properties

• Compound Name: 3-[[(5R)-2-[4-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutanenitrile
• PubChem CID: 176866913
• Molecular Formula: C23H27N7OS
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.20
• IUPAC Name: 3-[[(5R)-2-[4-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutanenitrile
• SMILES: CC(C)(CC#N)Nc1nc(N2CC=C(c3ncc(C4CC4)cn3)CC2)nc2c1[S@](=O)CC2
• InChI: InChI=1S/C23H27N7OS/c1-23(2,8-9-24)29-21-19-18(7-12-32(19)31)27-22(28-21)30-10-5-16(6-11-30)20-25-13-17(14-26-20)15-3-4-15/h5,13-15H,3-4,6-8,10-12H2,1-2H3,(H,27,28,29)/t32-/m1/s1
• InChIKey: LGKILMGTVYZQNS-JGCGQSQUSA-N
• XLogP: 3.21
• TPSA: 107.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(5R)-2-[4-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutanenitrile?

The IUPAC name of 3-[[(5R)-2-[4-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutanenitrile (CID 176866913) is 3-[[(5R)-2-[4-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutanenitrile.

What is the SMILES notation for 3-[[(5R)-2-[4-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutanenitrile?

The canonical SMILES for 3-[[(5R)-2-[4-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutanenitrile is CC(C)(CC#N)Nc1nc(N2CC=C(c3ncc(C4CC4)cn3)CC2)nc2c1[S@](=O)CC2.

What is the InChIKey of 3-[[(5R)-2-[4-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutanenitrile?

The InChIKey is LGKILMGTVYZQNS-JGCGQSQUSA-N. The full InChI is InChI=1S/C23H27N7OS/c1-23(2,8-9-24)29-21-19-18(7-12-32(19)31)27-22(28-21)30-10-5-16(6-11-30)20-25-13-17(14-26-20)15-3-4-15/h5,13-15H,3-4,6-8,10-12H2,1-2H3,(H,27,28,29)/t32-/m1/s1.

What are the key properties of 3-[[(5R)-2-[4-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutanenitrile?

3-[[(5R)-2-[4-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutanenitrile has a molecular weight of 449.58 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5R)-2-[4-(5-cyclopropylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutanenitrile is sourced from PubChem (CID 176866913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).