(2S)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one

C26H33ClFN5O3 — CID 59670989

IUPAC(2S)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCOCC4)c4ccc(Cl)c(F)c4)CC3)c21
InChIInChI=1S/C26H33ClFN5O3/c1-16-12-22(34)24-23(16)25(31-15-30-24)32-6-8-33(9-7-32)26(35)19(14-29-18-4-10-36-11-5-18)17-2-3-20(27)21(28)13-17/h2-3,13,15-16,18-19,22,29,34H,4-12,14H2,1H3/t16-,19-,22-/m1/s1
InChIKeyPSNRYUGYGZTZSY-ZWDAVXSWSA-N
MW518.03 g/mol
LogP3.01
Rot. Bonds6

About (2S)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one

(2S)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one (PubChem CID 59670989) has the molecular formula C26H33ClFN5O3 and a molecular weight of 518.03 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one
PubChem CID59670989
Molecular FormulaC26H33ClFN5O3
Molecular Weight518.03 g/mol
Exact Mass517.23
IUPAC Name(2S)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCOCC4)c4ccc(Cl)c(F)c4)CC3)c21
InChIInChI=1S/C26H33ClFN5O3/c1-16-12-22(34)24-23(16)25(31-15-30-24)32-6-8-33(9-7-32)26(35)19(14-29-18-4-10-36-11-5-18)17-2-3-20(27)21(28)13-17/h2-3,13,15-16,18-19,22,29,34H,4-12,14H2,1H3/t16-,19-,22-/m1/s1
InChIKeyPSNRYUGYGZTZSY-ZWDAVXSWSA-N
XLogP3.01
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.03
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one?
The IUPAC name of (2S)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one (CID 59670989) is (2S)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one.
What is the SMILES notation for (2S)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one?
The canonical SMILES for (2S)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCOCC4)c4ccc(Cl)c(F)c4)CC3)c21.
What is the InChIKey of (2S)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one?
The InChIKey is PSNRYUGYGZTZSY-ZWDAVXSWSA-N. The full InChI is InChI=1S/C26H33ClFN5O3/c1-16-12-22(34)24-23(16)25(31-15-30-24)32-6-8-33(9-7-32)26(35)19(14-29-18-4-10-36-11-5-18)17-2-3-20(27)21(28)13-17/h2-3,13,15-16,18-19,22,29,34H,4-12,14H2,1H3/t16-,19-,22-/m1/s1.
What are the key properties of (2S)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one?
(2S)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one has a molecular weight of 518.03 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one is sourced from PubChem (CID 59670989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).