(2R)-4-amino-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one

C22H27ClFN5O2 — CID 135136402

IUPAC(2R)-4-amino-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CCN)c4ccc(Cl)cc4F)CC3)c21
InChIInChI=1S/C22H27ClFN5O2/c1-13-10-18(30)20-19(13)21(27-12-26-20)28-6-8-29(9-7-28)22(31)16(4-5-25)15-3-2-14(23)11-17(15)24/h2-3,11-13,16,18,30H,4-10,25H2,1H3/t13-,16-,18-/m1/s1
InChIKeyDFFOQYFOUGHYGQ-MZMPZRCHSA-N
MW447.94 g/mol
LogP2.59
Rot. Bonds5

About (2R)-4-amino-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one

(2R)-4-amino-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one (PubChem CID 135136402) has the molecular formula C22H27ClFN5O2 and a molecular weight of 447.94 g/mol. Its IUPAC name is (2R)-4-amino-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-4-amino-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
PubChem CID135136402
Molecular FormulaC22H27ClFN5O2
Molecular Weight447.94 g/mol
Exact Mass447.18
IUPAC Name(2R)-4-amino-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CCN)c4ccc(Cl)cc4F)CC3)c21
InChIInChI=1S/C22H27ClFN5O2/c1-13-10-18(30)20-19(13)21(27-12-26-20)28-6-8-29(9-7-28)22(31)16(4-5-25)15-3-2-14(23)11-17(15)24/h2-3,11-13,16,18,30H,4-10,25H2,1H3/t13-,16-,18-/m1/s1
InChIKeyDFFOQYFOUGHYGQ-MZMPZRCHSA-N
XLogP2.59
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-4-amino-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of (2R)-4-amino-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one (CID 135136402) is (2R)-4-amino-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for (2R)-4-amino-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for (2R)-4-amino-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CCN)c4ccc(Cl)cc4F)CC3)c21.
What is the InChIKey of (2R)-4-amino-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The InChIKey is DFFOQYFOUGHYGQ-MZMPZRCHSA-N. The full InChI is InChI=1S/C22H27ClFN5O2/c1-13-10-18(30)20-19(13)21(27-12-26-20)28-6-8-29(9-7-28)22(31)16(4-5-25)15-3-2-14(23)11-17(15)24/h2-3,11-13,16,18,30H,4-10,25H2,1H3/t13-,16-,18-/m1/s1.
What are the key properties of (2R)-4-amino-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
(2R)-4-amino-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one has a molecular weight of 447.94 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 135136402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).