1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-3,3-difluorocyclobutan-1-amine

C21H22F4N4 — CID 165395823

IUPAC1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-3,3-difluorocyclobutan-1-amine
SMILESC[C@H]1CCN1c1nc(-c2ccc(C3(N)CC(F)(F)C3)cc2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C21H22F4N4/c1-12-7-9-29(12)18-27-16(15-6-8-21(24,25)17(15)28-18)13-2-4-14(5-3-13)19(26)10-20(22,23)11-19/h2-5,12H,6-11,26H2,1H3/t12-/m0/s1
InChIKeyQAMDECYCPPQNQW-LBPRGKRZSA-N
MW406.43 g/mol
LogP4.36
Rot. Bonds3

About 1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-3,3-difluorocyclobutan-1-amine

1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-3,3-difluorocyclobutan-1-amine (PubChem CID 165395823) has the molecular formula C21H22F4N4 and a molecular weight of 406.43 g/mol. Its IUPAC name is 1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-3,3-difluorocyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-3,3-difluorocyclobutan-1-amine
PubChem CID165395823
Molecular FormulaC21H22F4N4
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Name1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-3,3-difluorocyclobutan-1-amine
SMILESC[C@H]1CCN1c1nc(-c2ccc(C3(N)CC(F)(F)C3)cc2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C21H22F4N4/c1-12-7-9-29(12)18-27-16(15-6-8-21(24,25)17(15)28-18)13-2-4-14(5-3-13)19(26)10-20(22,23)11-19/h2-5,12H,6-11,26H2,1H3/t12-/m0/s1
InChIKeyQAMDECYCPPQNQW-LBPRGKRZSA-N
XLogP4.36
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-3,3-difluorocyclobutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-3,3-difluorocyclobutan-1-amine?
The IUPAC name of 1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-3,3-difluorocyclobutan-1-amine (CID 165395823) is 1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-3,3-difluorocyclobutan-1-amine.
What is the SMILES notation for 1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-3,3-difluorocyclobutan-1-amine?
The canonical SMILES for 1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-3,3-difluorocyclobutan-1-amine is C[C@H]1CCN1c1nc(-c2ccc(C3(N)CC(F)(F)C3)cc2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-3,3-difluorocyclobutan-1-amine?
The InChIKey is QAMDECYCPPQNQW-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22F4N4/c1-12-7-9-29(12)18-27-16(15-6-8-21(24,25)17(15)28-18)13-2-4-14(5-3-13)19(26)10-20(22,23)11-19/h2-5,12H,6-11,26H2,1H3/t12-/m0/s1.
What are the key properties of 1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-3,3-difluorocyclobutan-1-amine?
1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-3,3-difluorocyclobutan-1-amine has a molecular weight of 406.43 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-3,3-difluorocyclobutan-1-amine is sourced from PubChem (CID 165395823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).