4-[(3S)-5-[[6-[6-(azetidin-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3,4-dimethylpentan-2-yl]-3-methoxy-N-methylbenzamide

C28H36N6O2 — CID 163547170

About 4-[(3S)-5-[[6-[6-(azetidin-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3,4-dimethylpentan-2-yl]-3-methoxy-N-methylbenzamide

4-[(3S)-5-[[6-[6-(azetidin-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3,4-dimethylpentan-2-yl]-3-methoxy-N-methylbenzamide (PubChem CID 163547170) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 4-[(3S)-5-[[6-[6-(azetidin-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3,4-dimethylpentan-2-yl]-3-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(3S)-5-[[6-[6-(azetidin-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3,4-dimethylpentan-2-yl]-3-methoxy-N-methylbenzamide
• PubChem CID: 163547170
• Molecular Formula: C28H36N6O2
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.29
• IUPAC Name: 4-[(3S)-5-[[6-[6-(azetidin-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3,4-dimethylpentan-2-yl]-3-methoxy-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(C(C)[C@H](C)C(C)CNc2cc(-c3ccc(N4CCC4)nc3)ncn2)c(OC)c1
• InChI: InChI=1S/C28H36N6O2/c1-18(19(2)20(3)23-9-7-21(28(35)29-4)13-25(23)36-5)15-30-26-14-24(32-17-33-26)22-8-10-27(31-16-22)34-11-6-12-34/h7-10,13-14,16-20H,6,11-12,15H2,1-5H3,(H,29,35)(H,30,32,33)/t18?,19-,20?/m1/s1
• InChIKey: FGABUPOTKQDHND-IOJLRTSASA-N
• XLogP: 4.60
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-5-[[6-[6-(azetidin-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3,4-dimethylpentan-2-yl]-3-methoxy-N-methylbenzamide?

The IUPAC name of 4-[(3S)-5-[[6-[6-(azetidin-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3,4-dimethylpentan-2-yl]-3-methoxy-N-methylbenzamide (CID 163547170) is 4-[(3S)-5-[[6-[6-(azetidin-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3,4-dimethylpentan-2-yl]-3-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-[(3S)-5-[[6-[6-(azetidin-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3,4-dimethylpentan-2-yl]-3-methoxy-N-methylbenzamide?

The canonical SMILES for 4-[(3S)-5-[[6-[6-(azetidin-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3,4-dimethylpentan-2-yl]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(C(C)[C@H](C)C(C)CNc2cc(-c3ccc(N4CCC4)nc3)ncn2)c(OC)c1.

What is the InChIKey of 4-[(3S)-5-[[6-[6-(azetidin-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3,4-dimethylpentan-2-yl]-3-methoxy-N-methylbenzamide?

The InChIKey is FGABUPOTKQDHND-IOJLRTSASA-N. The full InChI is InChI=1S/C28H36N6O2/c1-18(19(2)20(3)23-9-7-21(28(35)29-4)13-25(23)36-5)15-30-26-14-24(32-17-33-26)22-8-10-27(31-16-22)34-11-6-12-34/h7-10,13-14,16-20H,6,11-12,15H2,1-5H3,(H,29,35)(H,30,32,33)/t18?,19-,20?/m1/s1.

What are the key properties of 4-[(3S)-5-[[6-[6-(azetidin-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3,4-dimethylpentan-2-yl]-3-methoxy-N-methylbenzamide?

4-[(3S)-5-[[6-[6-(azetidin-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3,4-dimethylpentan-2-yl]-3-methoxy-N-methylbenzamide has a molecular weight of 488.64 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-5-[[6-[6-(azetidin-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3,4-dimethylpentan-2-yl]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 163547170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).