(5S)-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-5-carbaldehyde

C29H36FN11O — CID 146635694

About (5S)-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-5-carbaldehyde

(5S)-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-5-carbaldehyde (PubChem CID 146635694) has the molecular formula C29H36FN11O and a molecular weight of 573.68 g/mol. Its IUPAC name is (5S)-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-5-carbaldehyde.

Molecular Properties

• Compound Name: (5S)-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-5-carbaldehyde
• PubChem CID: 146635694
• Molecular Formula: C29H36FN11O
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.31
• IUPAC Name: (5S)-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-5-carbaldehyde
• SMILES: Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)[C@@H](C=O)N(C(C)c2ccc(-n4cc(F)cn4)nc2)CCN3C)n1
• InChI: InChI=1S/C29H36FN11O/c1-19-13-25(34-26-14-20(2)36-37-26)35-28(33-19)39-9-7-29(8-10-39)24(18-42)40(12-11-38(29)4)21(3)22-5-6-27(31-15-22)41-17-23(30)16-32-41/h5-6,13-18,21,24H,7-12H2,1-4H3,(H2,33,34,35,36,37)/t21?,24-/m1/s1
• InChIKey: PKUWLGBFTLKNFO-MQNHUJCZSA-N
• XLogP: 3.20
• TPSA: 123.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-5-carbaldehyde?

The IUPAC name of (5S)-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-5-carbaldehyde (CID 146635694) is (5S)-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-5-carbaldehyde.

What is the SMILES notation for (5S)-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-5-carbaldehyde?

The canonical SMILES for (5S)-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-5-carbaldehyde is Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)[C@@H](C=O)N(C(C)c2ccc(-n4cc(F)cn4)nc2)CCN3C)n1.

What is the InChIKey of (5S)-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-5-carbaldehyde?

The InChIKey is PKUWLGBFTLKNFO-MQNHUJCZSA-N. The full InChI is InChI=1S/C29H36FN11O/c1-19-13-25(34-26-14-20(2)36-37-26)35-28(33-19)39-9-7-29(8-10-39)24(18-42)40(12-11-38(29)4)21(3)22-5-6-27(31-15-22)41-17-23(30)16-32-41/h5-6,13-18,21,24H,7-12H2,1-4H3,(H2,33,34,35,36,37)/t21?,24-/m1/s1.

What are the key properties of (5S)-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-5-carbaldehyde?

(5S)-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-5-carbaldehyde has a molecular weight of 573.68 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-5-carbaldehyde is sourced from PubChem (CID 146635694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).