2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(2-tricyclo[2.1.0.02,5]pentanyl)acetamide

C26H28F2N4O3 — CID 155479357

IUPAC2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(2-tricyclo[2.1.0.02,5]pentanyl)acetamide
SMILESCc1nc(CC(=O)NC23CC4C2C43)c(C2OCCO2)c(N[C@H](C)c2cccc3c2CCC3(F)F)n1
InChIInChI=1S/C26H28F2N4O3/c1-12(14-4-3-5-17-15(14)6-7-26(17,27)28)29-23-20(24-34-8-9-35-24)18(30-13(2)31-23)10-19(33)32-25-11-16-21(25)22(16)25/h3-5,12,16,21-22,24H,6-11H2,1-2H3,(H,32,33)(H,29,30,31)/t12-,16?,21?,22?,25?/m1/s1
InChIKeyMHDBWMXPNJRBPI-CCYQZGJLSA-N
MW482.53 g/mol
LogP3.72
Rot. Bonds7

About 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(2-tricyclo[2.1.0.02,5]pentanyl)acetamide

2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(2-tricyclo[2.1.0.02,5]pentanyl)acetamide (PubChem CID 155479357) has the molecular formula C26H28F2N4O3 and a molecular weight of 482.53 g/mol. Its IUPAC name is 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(2-tricyclo[2.1.0.02,5]pentanyl)acetamide.

Molecular Properties

Compound Name2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(2-tricyclo[2.1.0.02,5]pentanyl)acetamide
PubChem CID155479357
Molecular FormulaC26H28F2N4O3
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(2-tricyclo[2.1.0.02,5]pentanyl)acetamide
SMILESCc1nc(CC(=O)NC23CC4C2C43)c(C2OCCO2)c(N[C@H](C)c2cccc3c2CCC3(F)F)n1
InChIInChI=1S/C26H28F2N4O3/c1-12(14-4-3-5-17-15(14)6-7-26(17,27)28)29-23-20(24-34-8-9-35-24)18(30-13(2)31-23)10-19(33)32-25-11-16-21(25)22(16)25/h3-5,12,16,21-22,24H,6-11H2,1-2H3,(H,32,33)(H,29,30,31)/t12-,16?,21?,22?,25?/m1/s1
InChIKeyMHDBWMXPNJRBPI-CCYQZGJLSA-N
XLogP3.72
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(2-tricyclo[2.1.0.02,5]pentanyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(2-tricyclo[2.1.0.02,5]pentanyl)acetamide?
The IUPAC name of 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(2-tricyclo[2.1.0.02,5]pentanyl)acetamide (CID 155479357) is 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(2-tricyclo[2.1.0.02,5]pentanyl)acetamide.
What is the SMILES notation for 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(2-tricyclo[2.1.0.02,5]pentanyl)acetamide?
The canonical SMILES for 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(2-tricyclo[2.1.0.02,5]pentanyl)acetamide is Cc1nc(CC(=O)NC23CC4C2C43)c(C2OCCO2)c(N[C@H](C)c2cccc3c2CCC3(F)F)n1.
What is the InChIKey of 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(2-tricyclo[2.1.0.02,5]pentanyl)acetamide?
The InChIKey is MHDBWMXPNJRBPI-CCYQZGJLSA-N. The full InChI is InChI=1S/C26H28F2N4O3/c1-12(14-4-3-5-17-15(14)6-7-26(17,27)28)29-23-20(24-34-8-9-35-24)18(30-13(2)31-23)10-19(33)32-25-11-16-21(25)22(16)25/h3-5,12,16,21-22,24H,6-11H2,1-2H3,(H,32,33)(H,29,30,31)/t12-,16?,21?,22?,25?/m1/s1.
What are the key properties of 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(2-tricyclo[2.1.0.02,5]pentanyl)acetamide?
2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(2-tricyclo[2.1.0.02,5]pentanyl)acetamide has a molecular weight of 482.53 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(2-tricyclo[2.1.0.02,5]pentanyl)acetamide is sourced from PubChem (CID 155479357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).