4-[2-[2-fluoro-6-methyl-4-[1-(sulfinoamino)cyclopentyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine

C26H31FN6O3S — CID 174239766

About 4-[2-[2-fluoro-6-methyl-4-[1-(sulfinoamino)cyclopentyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine

4-[2-[2-fluoro-6-methyl-4-[1-(sulfinoamino)cyclopentyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine (PubChem CID 174239766) has the molecular formula C26H31FN6O3S and a molecular weight of 526.64 g/mol. Its IUPAC name is 4-[2-[2-fluoro-6-methyl-4-[1-(sulfinoamino)cyclopentyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine.

Molecular Properties

• Compound Name: 4-[2-[2-fluoro-6-methyl-4-[1-(sulfinoamino)cyclopentyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine
• PubChem CID: 174239766
• Molecular Formula: C26H31FN6O3S
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.22
• IUPAC Name: 4-[2-[2-fluoro-6-methyl-4-[1-(sulfinoamino)cyclopentyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine
• SMILES: Cc1cc(C2(NS(=O)O)CCCC2)cc(F)c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
• InChI: InChI=1S/C26H31FN6O3S/c1-17-14-18(26(33-37(34)35)9-2-3-10-26)15-21(27)23(17)36-24-20(7-5-12-29-24)22-8-13-30-25(32-22)31-19-6-4-11-28-16-19/h5,7-8,12-15,19,28,33H,2-4,6,9-11,16H2,1H3,(H,34,35)(H,30,31,32)/t19-/m0/s1
• InChIKey: GHYLNVXHVVUZKU-IBGZPJMESA-N
• XLogP: 4.44
• TPSA: 121.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-fluoro-6-methyl-4-[1-(sulfinoamino)cyclopentyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine?

The IUPAC name of 4-[2-[2-fluoro-6-methyl-4-[1-(sulfinoamino)cyclopentyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine (CID 174239766) is 4-[2-[2-fluoro-6-methyl-4-[1-(sulfinoamino)cyclopentyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine.

What is the SMILES notation for 4-[2-[2-fluoro-6-methyl-4-[1-(sulfinoamino)cyclopentyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine?

The canonical SMILES for 4-[2-[2-fluoro-6-methyl-4-[1-(sulfinoamino)cyclopentyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine is Cc1cc(C2(NS(=O)O)CCCC2)cc(F)c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.

What is the InChIKey of 4-[2-[2-fluoro-6-methyl-4-[1-(sulfinoamino)cyclopentyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine?

The InChIKey is GHYLNVXHVVUZKU-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31FN6O3S/c1-17-14-18(26(33-37(34)35)9-2-3-10-26)15-21(27)23(17)36-24-20(7-5-12-29-24)22-8-13-30-25(32-22)31-19-6-4-11-28-16-19/h5,7-8,12-15,19,28,33H,2-4,6,9-11,16H2,1H3,(H,34,35)(H,30,31,32)/t19-/m0/s1.

What are the key properties of 4-[2-[2-fluoro-6-methyl-4-[1-(sulfinoamino)cyclopentyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine?

4-[2-[2-fluoro-6-methyl-4-[1-(sulfinoamino)cyclopentyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine has a molecular weight of 526.64 g/mol, XLogP of 4.44, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-fluoro-6-methyl-4-[1-(sulfinoamino)cyclopentyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine is sourced from PubChem (CID 174239766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).