7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-4-[(1S,5R)-6-[2-(4-methylpiperazin-1-yl)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-dihydrocyclopenta[d]pyrimidine

C23H34F2N6 — CID 175905905

IUPAC7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-4-[(1S,5R)-6-[2-(4-methylpiperazin-1-yl)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-dihydrocyclopenta[d]pyrimidine
SMILESC[C@H]1CCN1c1nc(N2C[C@@H]3C(CCN4CCN(C)CC4)[C@@H]3C2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C23H34F2N6/c1-15-4-8-31(15)22-26-20-17(3-6-23(20,24)25)21(27-22)30-13-18-16(19(18)14-30)5-7-29-11-9-28(2)10-12-29/h15-16,18-19H,3-14H2,1-2H3/t15-,16?,18-,19+/m0/s1
InChIKeyMSCOOWZXCPLHPP-WELJNPPOSA-N
MW432.56 g/mol
LogP2.43
Rot. Bonds5

About 7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-4-[(1S,5R)-6-[2-(4-methylpiperazin-1-yl)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-dihydrocyclopenta[d]pyrimidine

7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-4-[(1S,5R)-6-[2-(4-methylpiperazin-1-yl)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-dihydrocyclopenta[d]pyrimidine (PubChem CID 175905905) has the molecular formula C23H34F2N6 and a molecular weight of 432.56 g/mol. Its IUPAC name is 7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-4-[(1S,5R)-6-[2-(4-methylpiperazin-1-yl)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-dihydrocyclopenta[d]pyrimidine.

Molecular Properties

Compound Name7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-4-[(1S,5R)-6-[2-(4-methylpiperazin-1-yl)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-dihydrocyclopenta[d]pyrimidine
PubChem CID175905905
Molecular FormulaC23H34F2N6
Molecular Weight432.56 g/mol
Exact Mass432.28
IUPAC Name7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-4-[(1S,5R)-6-[2-(4-methylpiperazin-1-yl)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-dihydrocyclopenta[d]pyrimidine
SMILESC[C@H]1CCN1c1nc(N2C[C@@H]3C(CCN4CCN(C)CC4)[C@@H]3C2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C23H34F2N6/c1-15-4-8-31(15)22-26-20-17(3-6-23(20,24)25)21(27-22)30-13-18-16(19(18)14-30)5-7-29-11-9-28(2)10-12-29/h15-16,18-19H,3-14H2,1-2H3/t15-,16?,18-,19+/m0/s1
InChIKeyMSCOOWZXCPLHPP-WELJNPPOSA-N
XLogP2.43
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-4-[(1S,5R)-6-[2-(4-methylpiperazin-1-yl)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-dihydrocyclopenta[d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-4-[(1S,5R)-6-[2-(4-methylpiperazin-1-yl)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-dihydrocyclopenta[d]pyrimidine?
The IUPAC name of 7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-4-[(1S,5R)-6-[2-(4-methylpiperazin-1-yl)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-dihydrocyclopenta[d]pyrimidine (CID 175905905) is 7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-4-[(1S,5R)-6-[2-(4-methylpiperazin-1-yl)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-dihydrocyclopenta[d]pyrimidine.
What is the SMILES notation for 7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-4-[(1S,5R)-6-[2-(4-methylpiperazin-1-yl)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-dihydrocyclopenta[d]pyrimidine?
The canonical SMILES for 7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-4-[(1S,5R)-6-[2-(4-methylpiperazin-1-yl)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-dihydrocyclopenta[d]pyrimidine is C[C@H]1CCN1c1nc(N2C[C@@H]3C(CCN4CCN(C)CC4)[C@@H]3C2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-4-[(1S,5R)-6-[2-(4-methylpiperazin-1-yl)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-dihydrocyclopenta[d]pyrimidine?
The InChIKey is MSCOOWZXCPLHPP-WELJNPPOSA-N. The full InChI is InChI=1S/C23H34F2N6/c1-15-4-8-31(15)22-26-20-17(3-6-23(20,24)25)21(27-22)30-13-18-16(19(18)14-30)5-7-29-11-9-28(2)10-12-29/h15-16,18-19H,3-14H2,1-2H3/t15-,16?,18-,19+/m0/s1.
What are the key properties of 7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-4-[(1S,5R)-6-[2-(4-methylpiperazin-1-yl)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-dihydrocyclopenta[d]pyrimidine?
7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-4-[(1S,5R)-6-[2-(4-methylpiperazin-1-yl)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-dihydrocyclopenta[d]pyrimidine has a molecular weight of 432.56 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-4-[(1S,5R)-6-[2-(4-methylpiperazin-1-yl)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-dihydrocyclopenta[d]pyrimidine is sourced from PubChem (CID 175905905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).