1-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-7-yl]prop-2-en-1-one

C31H32F2N6O3 — CID 177014982

IUPAC1-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C2=NC(O)N(c3c(C(C)C)ccnc3C)c3nc(-c4c(O)cccc4F)c(F)cc32)C2(CC2)C1
InChIInChI=1S/C31H32F2N6O3/c1-5-24(41)37-13-14-38(31(16-37)10-11-31)28-20-15-22(33)26(25-21(32)7-6-8-23(25)40)35-29(20)39(30(42)36-28)27-18(4)34-12-9-19(27)17(2)3/h5-9,12,15,17,30,40,42H,1,10-11,13-14,16H2,2-4H3
InChIKeyUJEWUQNSPGEYTI-UHFFFAOYSA-N
MW574.63 g/mol
LogP4.60
Rot. Bonds4

About 1-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-7-yl]prop-2-en-1-one

1-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-7-yl]prop-2-en-1-one (PubChem CID 177014982) has the molecular formula C31H32F2N6O3 and a molecular weight of 574.63 g/mol. Its IUPAC name is 1-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-7-yl]prop-2-en-1-one
PubChem CID177014982
Molecular FormulaC31H32F2N6O3
Molecular Weight574.63 g/mol
Exact Mass574.25
IUPAC Name1-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C2=NC(O)N(c3c(C(C)C)ccnc3C)c3nc(-c4c(O)cccc4F)c(F)cc32)C2(CC2)C1
InChIInChI=1S/C31H32F2N6O3/c1-5-24(41)37-13-14-38(31(16-37)10-11-31)28-20-15-22(33)26(25-21(32)7-6-8-23(25)40)35-29(20)39(30(42)36-28)27-18(4)34-12-9-19(27)17(2)3/h5-9,12,15,17,30,40,42H,1,10-11,13-14,16H2,2-4H3
InChIKeyUJEWUQNSPGEYTI-UHFFFAOYSA-N
XLogP4.60
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-7-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(2R,5S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 163738028
1-[(3S)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methoxy-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 170286143
16,19-difluoro-24-hydroxy-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-10-one
CID 167069831
16,19-difluoro-24-hydroxy-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,6,11,23,26-hexazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-10-one
CID 167069927
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 166652896
1-[(2R,5S)-4-[6-fluoro-7-(2-fluorophenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 167152657
6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl)pyrido[2,3-d]pyrimidin-2-one
CID 146235851
1-[(3S)-4-[6-chloro-7-(3,5-difluoro-2-pyridinyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146254578
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-4-propan-2-ylpyrido[2,3-d]pyrimidin-2-one
CID 168961999
1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146253095
bis(6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one);methane
CID 158209799
4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235742

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-7-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-7-yl]prop-2-en-1-one (CID 177014982) is 1-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-7-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-7-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-7-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C2=NC(O)N(c3c(C(C)C)ccnc3C)c3nc(-c4c(O)cccc4F)c(F)cc32)C2(CC2)C1.
What is the InChIKey of 1-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-7-yl]prop-2-en-1-one?
The InChIKey is UJEWUQNSPGEYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O3/c1-5-24(41)37-13-14-38(31(16-37)10-11-31)28-20-15-22(33)26(25-21(32)7-6-8-23(25)40)35-29(20)39(30(42)36-28)27-18(4)34-12-9-19(27)17(2)3/h5-9,12,15,17,30,40,42H,1,10-11,13-14,16H2,2-4H3.
What are the key properties of 1-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-7-yl]prop-2-en-1-one?
1-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-7-yl]prop-2-en-1-one has a molecular weight of 574.63 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-7-yl]prop-2-en-1-one is sourced from PubChem (CID 177014982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).