4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one

C27H35FN10O2 — CID 171360572

About 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one

4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (PubChem CID 171360572) has the molecular formula C27H35FN10O2 and a molecular weight of 550.64 g/mol. Its IUPAC name is 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.

Molecular Properties

• Compound Name: 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
• PubChem CID: 171360572
• Molecular Formula: C27H35FN10O2
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.29
• IUPAC Name: 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
• SMILES: Cc1cc(NC2CC(C)NN2)nc(N2CCC3(CC2)OCCN([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1
• InChI: InChI=1S/C27H35FN10O2/c1-17-12-22(32-23-13-18(2)34-35-23)33-26(31-17)36-8-6-27(7-9-36)25(39)37(10-11-40-27)19(3)20-4-5-24(29-14-20)38-16-21(28)15-30-38/h4-5,12,14-16,18-19,23,34-35H,6-11,13H2,1-3H3,(H,31,32,33)/t18?,19-,23?/m0/s1
• InChIKey: ANLDUGKGPHNXSP-KPRXVCGWSA-N
• XLogP: 2.09
• TPSA: 125.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?

The IUPAC name of 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (CID 171360572) is 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.

What is the SMILES notation for 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?

The canonical SMILES for 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is Cc1cc(NC2CC(C)NN2)nc(N2CCC3(CC2)OCCN([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1.

What is the InChIKey of 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?

The InChIKey is ANLDUGKGPHNXSP-KPRXVCGWSA-N. The full InChI is InChI=1S/C27H35FN10O2/c1-17-12-22(32-23-13-18(2)34-35-23)33-26(31-17)36-8-6-27(7-9-36)25(39)37(10-11-40-27)19(3)20-4-5-24(29-14-20)38-16-21(28)15-30-38/h4-5,12,14-16,18-19,23,34-35H,6-11,13H2,1-3H3,(H,31,32,33)/t18?,19-,23?/m0/s1.

What are the key properties of 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?

4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one has a molecular weight of 550.64 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 171360572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).