tert-butyl-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid

C41H51FN6O4 — CID 66824069

IUPACtert-butyl-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCC(n2c(=O)c3cc(F)cnc3n(-c3cccc(-c4ccc(CN5CCC(N6CCCCC6)CC5)cc4)c3)c2=O)CC1
InChIInChI=1S/C41H51FN6O4/c1-41(2,3)48(40(51)52)34-16-14-33(15-17-34)47-38(49)36-25-31(42)26-43-37(36)46(39(47)50)35-9-7-8-30(24-35)29-12-10-28(11-13-29)27-44-22-18-32(19-23-44)45-20-5-4-6-21-45/h7-13,24-26,32-34H,4-6,14-23,27H2,1-3H3,(H,51,52)
InChIKeyIGGOKZBVGHONFH-UHFFFAOYSA-N
MW710.90 g/mol
LogP7.07
Rot. Bonds7

About tert-butyl-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid

tert-butyl-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid (PubChem CID 66824069) has the molecular formula C41H51FN6O4 and a molecular weight of 710.90 g/mol. Its IUPAC name is tert-butyl-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid
PubChem CID66824069
Molecular FormulaC41H51FN6O4
Molecular Weight710.90 g/mol
Exact Mass710.40
IUPAC Nametert-butyl-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCC(n2c(=O)c3cc(F)cnc3n(-c3cccc(-c4ccc(CN5CCC(N6CCCCC6)CC5)cc4)c3)c2=O)CC1
InChIInChI=1S/C41H51FN6O4/c1-41(2,3)48(40(51)52)34-16-14-33(15-17-34)47-38(49)36-25-31(42)26-43-37(36)46(39(47)50)35-9-7-8-30(24-35)29-12-10-28(11-13-29)27-44-22-18-32(19-23-44)45-20-5-4-6-21-45/h7-13,24-26,32-34H,4-6,14-23,27H2,1-3H3,(H,51,52)
InChIKeyIGGOKZBVGHONFH-UHFFFAOYSA-N
XLogP7.07
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.90
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid (CID 66824069) is tert-butyl-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCC(n2c(=O)c3cc(F)cnc3n(-c3cccc(-c4ccc(CN5CCC(N6CCCCC6)CC5)cc4)c3)c2=O)CC1.
What is the InChIKey of tert-butyl-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid?
The InChIKey is IGGOKZBVGHONFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51FN6O4/c1-41(2,3)48(40(51)52)34-16-14-33(15-17-34)47-38(49)36-25-31(42)26-43-37(36)46(39(47)50)35-9-7-8-30(24-35)29-12-10-28(11-13-29)27-44-22-18-32(19-23-44)45-20-5-4-6-21-45/h7-13,24-26,32-34H,4-6,14-23,27H2,1-3H3,(H,51,52).
What are the key properties of tert-butyl-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid?
tert-butyl-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid has a molecular weight of 710.90 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 66824069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).