1-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one

C27H31F2N5O2 — CID 58562642

IUPAC1-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one
SMILESCC(F)(F)c1ccc2ncnc(NCC(=O)CC3CN(C4CCC(n5ccccc5=O)CC4)C3)c2c1
InChIInChI=1S/C27H31F2N5O2/c1-27(28,29)19-5-10-24-23(13-19)26(32-17-31-24)30-14-22(35)12-18-15-33(16-18)20-6-8-21(9-7-20)34-11-3-2-4-25(34)36/h2-5,10-11,13,17-18,20-21H,6-9,12,14-16H2,1H3,(H,30,31,32)
InChIKeyBFIVDYZSPPXXFH-UHFFFAOYSA-N
MW495.57 g/mol
LogP4.39
Rot. Bonds8

About 1-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one

1-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one (PubChem CID 58562642) has the molecular formula C27H31F2N5O2 and a molecular weight of 495.57 g/mol. Its IUPAC name is 1-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one.

Molecular Properties

Compound Name1-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one
PubChem CID58562642
Molecular FormulaC27H31F2N5O2
Molecular Weight495.57 g/mol
Exact Mass495.24
IUPAC Name1-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one
SMILESCC(F)(F)c1ccc2ncnc(NCC(=O)CC3CN(C4CCC(n5ccccc5=O)CC4)C3)c2c1
InChIInChI=1S/C27H31F2N5O2/c1-27(28,29)19-5-10-24-23(13-19)26(32-17-31-24)30-14-22(35)12-18-15-33(16-18)20-6-8-21(9-7-20)34-11-3-2-4-25(34)36/h2-5,10-11,13,17-18,20-21H,6-9,12,14-16H2,1H3,(H,30,31,32)
InChIKeyBFIVDYZSPPXXFH-UHFFFAOYSA-N
XLogP4.39
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one?
The IUPAC name of 1-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one (CID 58562642) is 1-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one.
What is the SMILES notation for 1-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one?
The canonical SMILES for 1-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one is CC(F)(F)c1ccc2ncnc(NCC(=O)CC3CN(C4CCC(n5ccccc5=O)CC4)C3)c2c1.
What is the InChIKey of 1-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one?
The InChIKey is BFIVDYZSPPXXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O2/c1-27(28,29)19-5-10-24-23(13-19)26(32-17-31-24)30-14-22(35)12-18-15-33(16-18)20-6-8-21(9-7-20)34-11-3-2-4-25(34)36/h2-5,10-11,13,17-18,20-21H,6-9,12,14-16H2,1H3,(H,30,31,32).
What are the key properties of 1-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one?
1-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one has a molecular weight of 495.57 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]pyridin-2-one is sourced from PubChem (CID 58562642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).