acetonitrile;[4-[2-(azetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methanamine;fluoroform

C20H22F5N5 — CID 165396674

IUPACacetonitrile;[4-[2-(azetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methanamine;fluoroform
SMILESCC#N.FC(F)F.NCc1ccc(-c2nc(N3CCC3)nc3c2CCC3(F)F)cc1
InChIInChI=1S/C17H18F2N4.C2H3N.CHF3/c18-17(19)7-6-13-14(12-4-2-11(10-20)3-5-12)21-16(22-15(13)17)23-8-1-9-23;1-2-3;2-1(3)4/h2-5H,1,6-10,20H2;1H3;1H
InChIKeyVGPSRFTZRNMIEB-UHFFFAOYSA-N
MW427.42 g/mol
LogP4.56
Rot. Bonds3

About acetonitrile;[4-[2-(azetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methanamine;fluoroform

acetonitrile;[4-[2-(azetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methanamine;fluoroform (PubChem CID 165396674) has the molecular formula C20H22F5N5 and a molecular weight of 427.42 g/mol. Its IUPAC name is acetonitrile;[4-[2-(azetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methanamine;fluoroform.

Molecular Properties

Compound Nameacetonitrile;[4-[2-(azetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methanamine;fluoroform
PubChem CID165396674
Molecular FormulaC20H22F5N5
Molecular Weight427.42 g/mol
Exact Mass427.18
IUPAC Nameacetonitrile;[4-[2-(azetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methanamine;fluoroform
SMILESCC#N.FC(F)F.NCc1ccc(-c2nc(N3CCC3)nc3c2CCC3(F)F)cc1
InChIInChI=1S/C17H18F2N4.C2H3N.CHF3/c18-17(19)7-6-13-14(12-4-2-11(10-20)3-5-12)21-16(22-15(13)17)23-8-1-9-23;1-2-3;2-1(3)4/h2-5H,1,6-10,20H2;1H3;1H
InChIKeyVGPSRFTZRNMIEB-UHFFFAOYSA-N
XLogP4.56
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;[4-[2-(azetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methanamine;fluoroform?
The IUPAC name of acetonitrile;[4-[2-(azetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methanamine;fluoroform (CID 165396674) is acetonitrile;[4-[2-(azetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methanamine;fluoroform.
What is the SMILES notation for acetonitrile;[4-[2-(azetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methanamine;fluoroform?
The canonical SMILES for acetonitrile;[4-[2-(azetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methanamine;fluoroform is CC#N.FC(F)F.NCc1ccc(-c2nc(N3CCC3)nc3c2CCC3(F)F)cc1.
What is the InChIKey of acetonitrile;[4-[2-(azetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methanamine;fluoroform?
The InChIKey is VGPSRFTZRNMIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4.C2H3N.CHF3/c18-17(19)7-6-13-14(12-4-2-11(10-20)3-5-12)21-16(22-15(13)17)23-8-1-9-23;1-2-3;2-1(3)4/h2-5H,1,6-10,20H2;1H3;1H.
What are the key properties of acetonitrile;[4-[2-(azetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methanamine;fluoroform?
acetonitrile;[4-[2-(azetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methanamine;fluoroform has a molecular weight of 427.42 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;[4-[2-(azetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methanamine;fluoroform is sourced from PubChem (CID 165396674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).