6-fluoro-3-[4-(4-methyl-6-oxo-4,5-diazaspiro[2.3]hexan-5-yl)cyclohexyl]-1-[3-[4-[[methyl(prop-1-en-2-yl)amino]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione

C35H37FN6O3 — CID 89187942

IUPAC6-fluoro-3-[4-(4-methyl-6-oxo-4,5-diazaspiro[2.3]hexan-5-yl)cyclohexyl]-1-[3-[4-[[methyl(prop-1-en-2-yl)amino]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESC=C(C)N(C)Cc1ccc(-c2cccc(-n3c(=O)n(C4CCC(N5C(=O)C6(CC6)N5C)CC4)c(=O)c4cc(F)cnc43)c2)cc1
InChIInChI=1S/C35H37FN6O3/c1-22(2)38(3)21-23-8-10-24(11-9-23)25-6-5-7-29(18-25)40-31-30(19-26(36)20-37-31)32(43)41(34(40)45)27-12-14-28(15-13-27)42-33(44)35(16-17-35)39(42)4/h5-11,18-20,27-28H,1,12-17,21H2,2-4H3
InChIKeyNJDVKUGMLXCNKZ-UHFFFAOYSA-N
MW608.72 g/mol
LogP5.02
Rot. Bonds7

About 6-fluoro-3-[4-(4-methyl-6-oxo-4,5-diazaspiro[2.3]hexan-5-yl)cyclohexyl]-1-[3-[4-[[methyl(prop-1-en-2-yl)amino]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione

6-fluoro-3-[4-(4-methyl-6-oxo-4,5-diazaspiro[2.3]hexan-5-yl)cyclohexyl]-1-[3-[4-[[methyl(prop-1-en-2-yl)amino]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 89187942) has the molecular formula C35H37FN6O3 and a molecular weight of 608.72 g/mol. Its IUPAC name is 6-fluoro-3-[4-(4-methyl-6-oxo-4,5-diazaspiro[2.3]hexan-5-yl)cyclohexyl]-1-[3-[4-[[methyl(prop-1-en-2-yl)amino]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-fluoro-3-[4-(4-methyl-6-oxo-4,5-diazaspiro[2.3]hexan-5-yl)cyclohexyl]-1-[3-[4-[[methyl(prop-1-en-2-yl)amino]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID89187942
Molecular FormulaC35H37FN6O3
Molecular Weight608.72 g/mol
Exact Mass608.29
IUPAC Name6-fluoro-3-[4-(4-methyl-6-oxo-4,5-diazaspiro[2.3]hexan-5-yl)cyclohexyl]-1-[3-[4-[[methyl(prop-1-en-2-yl)amino]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESC=C(C)N(C)Cc1ccc(-c2cccc(-n3c(=O)n(C4CCC(N5C(=O)C6(CC6)N5C)CC4)c(=O)c4cc(F)cnc43)c2)cc1
InChIInChI=1S/C35H37FN6O3/c1-22(2)38(3)21-23-8-10-24(11-9-23)25-6-5-7-29(18-25)40-31-30(19-26(36)20-37-31)32(43)41(34(40)45)27-12-14-28(15-13-27)42-33(44)35(16-17-35)39(42)4/h5-11,18-20,27-28H,1,12-17,21H2,2-4H3
InChIKeyNJDVKUGMLXCNKZ-UHFFFAOYSA-N
XLogP5.02
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.72
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-3-[4-(4-methyl-6-oxo-4,5-diazaspiro[2.3]hexan-5-yl)cyclohexyl]-1-[3-[4-[[methyl(prop-1-en-2-yl)amino]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-(4-methyl-6-oxo-4,5-diazaspiro[2.3]hexan-5-yl)cyclohexyl]-1-[3-[4-[[methyl(prop-1-en-2-yl)amino]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-fluoro-3-[4-(4-methyl-6-oxo-4,5-diazaspiro[2.3]hexan-5-yl)cyclohexyl]-1-[3-[4-[[methyl(prop-1-en-2-yl)amino]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 89187942) is 6-fluoro-3-[4-(4-methyl-6-oxo-4,5-diazaspiro[2.3]hexan-5-yl)cyclohexyl]-1-[3-[4-[[methyl(prop-1-en-2-yl)amino]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-fluoro-3-[4-(4-methyl-6-oxo-4,5-diazaspiro[2.3]hexan-5-yl)cyclohexyl]-1-[3-[4-[[methyl(prop-1-en-2-yl)amino]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-fluoro-3-[4-(4-methyl-6-oxo-4,5-diazaspiro[2.3]hexan-5-yl)cyclohexyl]-1-[3-[4-[[methyl(prop-1-en-2-yl)amino]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is C=C(C)N(C)Cc1ccc(-c2cccc(-n3c(=O)n(C4CCC(N5C(=O)C6(CC6)N5C)CC4)c(=O)c4cc(F)cnc43)c2)cc1.
What is the InChIKey of 6-fluoro-3-[4-(4-methyl-6-oxo-4,5-diazaspiro[2.3]hexan-5-yl)cyclohexyl]-1-[3-[4-[[methyl(prop-1-en-2-yl)amino]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is NJDVKUGMLXCNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN6O3/c1-22(2)38(3)21-23-8-10-24(11-9-23)25-6-5-7-29(18-25)40-31-30(19-26(36)20-37-31)32(43)41(34(40)45)27-12-14-28(15-13-27)42-33(44)35(16-17-35)39(42)4/h5-11,18-20,27-28H,1,12-17,21H2,2-4H3.
What are the key properties of 6-fluoro-3-[4-(4-methyl-6-oxo-4,5-diazaspiro[2.3]hexan-5-yl)cyclohexyl]-1-[3-[4-[[methyl(prop-1-en-2-yl)amino]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
6-fluoro-3-[4-(4-methyl-6-oxo-4,5-diazaspiro[2.3]hexan-5-yl)cyclohexyl]-1-[3-[4-[[methyl(prop-1-en-2-yl)amino]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 608.72 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[4-(4-methyl-6-oxo-4,5-diazaspiro[2.3]hexan-5-yl)cyclohexyl]-1-[3-[4-[[methyl(prop-1-en-2-yl)amino]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 89187942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).