3-amino-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal

C21H25ClFN5O2 — CID 87406268

IUPAC3-amino-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(N)C(C=O)c4ccc(Cl)c(F)c4)CC3)c21
InChIInChI=1S/C21H25ClFN5O2/c1-12-8-17(30)19-18(12)21(26-11-25-19)28-6-4-27(5-7-28)20(24)14(10-29)13-2-3-15(22)16(23)9-13/h2-3,9-12,14,17,20,30H,4-8,24H2,1H3/t12-,14?,17-,20?/m1/s1
InChIKeyOWXFCBCERLMBOH-JURZFXHQSA-N
MW433.92 g/mol
LogP2.20
Rot. Bonds5

About 3-amino-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal

3-amino-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal (PubChem CID 87406268) has the molecular formula C21H25ClFN5O2 and a molecular weight of 433.92 g/mol. Its IUPAC name is 3-amino-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal.

Molecular Properties

Compound Name3-amino-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal
PubChem CID87406268
Molecular FormulaC21H25ClFN5O2
Molecular Weight433.92 g/mol
Exact Mass433.17
IUPAC Name3-amino-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(N)C(C=O)c4ccc(Cl)c(F)c4)CC3)c21
InChIInChI=1S/C21H25ClFN5O2/c1-12-8-17(30)19-18(12)21(26-11-25-19)28-6-4-27(5-7-28)20(24)14(10-29)13-2-3-15(22)16(23)9-13/h2-3,9-12,14,17,20,30H,4-8,24H2,1H3/t12-,14?,17-,20?/m1/s1
InChIKeyOWXFCBCERLMBOH-JURZFXHQSA-N
XLogP2.20
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal?
The IUPAC name of 3-amino-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal (CID 87406268) is 3-amino-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal.
What is the SMILES notation for 3-amino-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal?
The canonical SMILES for 3-amino-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(N)C(C=O)c4ccc(Cl)c(F)c4)CC3)c21.
What is the InChIKey of 3-amino-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal?
The InChIKey is OWXFCBCERLMBOH-JURZFXHQSA-N. The full InChI is InChI=1S/C21H25ClFN5O2/c1-12-8-17(30)19-18(12)21(26-11-25-19)28-6-4-27(5-7-28)20(24)14(10-29)13-2-3-15(22)16(23)9-13/h2-3,9-12,14,17,20,30H,4-8,24H2,1H3/t12-,14?,17-,20?/m1/s1.
What are the key properties of 3-amino-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal?
3-amino-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal has a molecular weight of 433.92 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal is sourced from PubChem (CID 87406268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).