2-[(1S)-1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one

C29H33F2N9O — CID 164616432

IUPAC2-[(1S)-1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CCCN([C@@H](C)c4ccc(-n5cc(F)cn5)cc4F)C3=O)CC2)n1
InChIInChI=1S/C29H33F2N9O/c1-18-13-25(34-26-14-19(2)36-37-26)35-28(33-18)38-11-8-29(9-12-38)7-4-10-39(27(29)41)20(3)23-6-5-22(15-24(23)31)40-17-21(30)16-32-40/h5-6,13-17,20H,4,7-12H2,1-3H3,(H2,33,34,35,36,37)/t20-/m0/s1
InChIKeySAOJVGXKSANEIE-FQEVSTJZSA-N
MW561.64 g/mol
LogP4.99
Rot. Bonds6

About 2-[(1S)-1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one

2-[(1S)-1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 164616432) has the molecular formula C29H33F2N9O and a molecular weight of 561.64 g/mol. Its IUPAC name is 2-[(1S)-1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-[(1S)-1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID164616432
Molecular FormulaC29H33F2N9O
Molecular Weight561.64 g/mol
Exact Mass561.28
IUPAC Name2-[(1S)-1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CCCN([C@@H](C)c4ccc(-n5cc(F)cn5)cc4F)C3=O)CC2)n1
InChIInChI=1S/C29H33F2N9O/c1-18-13-25(34-26-14-19(2)36-37-26)35-28(33-18)38-11-8-29(9-12-38)7-4-10-39(27(29)41)20(3)23-6-5-22(15-24(23)31)40-17-21(30)16-32-40/h5-6,13-17,20H,4,7-12H2,1-3H3,(H2,33,34,35,36,37)/t20-/m0/s1
InChIKeySAOJVGXKSANEIE-FQEVSTJZSA-N
XLogP4.99
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(1S)-1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-[(1S)-1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one (CID 164616432) is 2-[(1S)-1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-[(1S)-1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-[(1S)-1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one is Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CCCN([C@@H](C)c4ccc(-n5cc(F)cn5)cc4F)C3=O)CC2)n1.
What is the InChIKey of 2-[(1S)-1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is SAOJVGXKSANEIE-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H33F2N9O/c1-18-13-25(34-26-14-19(2)36-37-26)35-28(33-18)38-11-8-29(9-12-38)7-4-10-39(27(29)41)20(3)23-6-5-22(15-24(23)31)40-17-21(30)16-32-40/h5-6,13-17,20H,4,7-12H2,1-3H3,(H2,33,34,35,36,37)/t20-/m0/s1.
What are the key properties of 2-[(1S)-1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one?
2-[(1S)-1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 561.64 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 164616432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).