(4R)-4-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]pentan-2-one

C24H33ClN4O2 — CID 157076445

About (4R)-4-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]pentan-2-one

(4R)-4-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]pentan-2-one (PubChem CID 157076445) has the molecular formula C24H33ClN4O2 and a molecular weight of 445.01 g/mol. Its IUPAC name is (4R)-4-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]pentan-2-one
• PubChem CID: 157076445
• Molecular Formula: C24H33ClN4O2
• Molecular Weight: 445.01 g/mol
• Exact Mass: 444.23
• IUPAC Name: (4R)-4-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]pentan-2-one
• SMILES: CC(=O)C[C@@H](C)c1cnc(N(CC(C)C)C2CCOCC2)c(Nc2ccc(Cl)cn2)c1
• InChI: InChI=1S/C24H33ClN4O2/c1-16(2)15-29(21-7-9-31-10-8-21)24-22(28-23-6-5-20(25)14-26-23)12-19(13-27-24)17(3)11-18(4)30/h5-6,12-14,16-17,21H,7-11,15H2,1-4H3,(H,26,28)/t17-/m1/s1
• InChIKey: FPFDQHBJDACESG-QGZVFWFLSA-N
• XLogP: 5.60
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.01
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]pentan-2-one?

The IUPAC name of (4R)-4-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]pentan-2-one (CID 157076445) is (4R)-4-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]pentan-2-one.

What is the SMILES notation for (4R)-4-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]pentan-2-one?

The canonical SMILES for (4R)-4-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]pentan-2-one is CC(=O)C[C@@H](C)c1cnc(N(CC(C)C)C2CCOCC2)c(Nc2ccc(Cl)cn2)c1.

What is the InChIKey of (4R)-4-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]pentan-2-one?

The InChIKey is FPFDQHBJDACESG-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H33ClN4O2/c1-16(2)15-29(21-7-9-31-10-8-21)24-22(28-23-6-5-20(25)14-26-23)12-19(13-27-24)17(3)11-18(4)30/h5-6,12-14,16-17,21H,7-11,15H2,1-4H3,(H,26,28)/t17-/m1/s1.

What are the key properties of (4R)-4-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]pentan-2-one?

(4R)-4-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]pentan-2-one has a molecular weight of 445.01 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]pentan-2-one is sourced from PubChem (CID 157076445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).