tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate

C29H38ClF2N5O3 — CID 77269923

IUPACtert-butyl N-[2-(4-chlorophenyl)-3-[4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
SMILESCC1CC(F)(F)c2ncnc(N3CCN(C(=O)C(CN(C(=O)OC(C)(C)C)C(C)C)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C29H38ClF2N5O3/c1-18(2)37(27(39)40-28(4,5)6)16-22(20-7-9-21(30)10-8-20)26(38)36-13-11-35(12-14-36)25-23-19(3)15-29(31,32)24(23)33-17-34-25/h7-10,17-19,22H,11-16H2,1-6H3
InChIKeyYVDJGTSNDKPOTQ-UHFFFAOYSA-N
MW578.10 g/mol
LogP5.81
Rot. Bonds6

About tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate

tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate (PubChem CID 77269923) has the molecular formula C29H38ClF2N5O3 and a molecular weight of 578.10 g/mol. Its IUPAC name is tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-chlorophenyl)-3-[4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
PubChem CID77269923
Molecular FormulaC29H38ClF2N5O3
Molecular Weight578.10 g/mol
Exact Mass577.26
IUPAC Nametert-butyl N-[2-(4-chlorophenyl)-3-[4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
SMILESCC1CC(F)(F)c2ncnc(N3CCN(C(=O)C(CN(C(=O)OC(C)(C)C)C(C)C)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C29H38ClF2N5O3/c1-18(2)37(27(39)40-28(4,5)6)16-22(20-7-9-21(30)10-8-20)26(38)36-13-11-35(12-14-36)25-23-19(3)15-29(31,32)24(23)33-17-34-25/h7-10,17-19,22H,11-16H2,1-6H3
InChIKeyYVDJGTSNDKPOTQ-UHFFFAOYSA-N
XLogP5.81
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.10
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate with MolForge

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Related Compounds

2-(4-chlorophenyl)-1-[4-[(5R)-7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 154558744
tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
CID 164762117
tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
CID 66617981
[2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid
CID 67457794
tert-butyl N-[2-(4-chlorophenyl)-3-oxo-3-[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]propyl]-N-propan-2-ylcarbamate
CID 68764798
tert-butyl 4-[(5R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 66617862
(2S)-2-(4-chlorophenyl)-3-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;ethane
CID 165063356
(2S)-2-(4-chlorophenyl)-3-[2-hydroxyethyl(propan-2-yl)amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 70309557
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24783594
2-(4-chlorophenyl)-3-(3,3-difluoroazetidin-1-yl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 24783328
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one
CID 24788692
(2S)-3-amino-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 24785350

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate (CID 77269923) is tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate is CC1CC(F)(F)c2ncnc(N3CCN(C(=O)C(CN(C(=O)OC(C)(C)C)C(C)C)c4ccc(Cl)cc4)CC3)c21.
What is the InChIKey of tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate?
The InChIKey is YVDJGTSNDKPOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClF2N5O3/c1-18(2)37(27(39)40-28(4,5)6)16-22(20-7-9-21(30)10-8-20)26(38)36-13-11-35(12-14-36)25-23-19(3)15-29(31,32)24(23)33-17-34-25/h7-10,17-19,22H,11-16H2,1-6H3.
What are the key properties of tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate?
tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate has a molecular weight of 578.10 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 77269923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).