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

C24H31Cl2N5O2 — CID 88961837

IUPAC2-(3,4-dichlorophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal
SMILESCC(C)NC(C(C=O)c1ccc(Cl)c(Cl)c1)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3O)CC1
InChIInChI=1S/C24H31Cl2N5O2/c1-14(2)29-23(17(12-32)16-4-5-18(25)19(26)11-16)30-6-8-31(9-7-30)24-21-15(3)10-20(33)22(21)27-13-28-24/h4-5,11-15,17,20,23,29,33H,6-10H2,1-3H3/t15-,17?,20+,23?/m1/s1
InChIKeyQHXDLNMRMAVCFE-LFHUWJOUSA-N
MW492.45 g/mol
LogP3.75
Rot. Bonds7

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

2-(3,4-dichlorophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal (PubChem CID 88961837) has the molecular formula C24H31Cl2N5O2 and a molecular weight of 492.45 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal
PubChem CID88961837
Molecular FormulaC24H31Cl2N5O2
Molecular Weight492.45 g/mol
Exact Mass491.19
IUPAC Name2-(3,4-dichlorophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal
SMILESCC(C)NC(C(C=O)c1ccc(Cl)c(Cl)c1)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3O)CC1
InChIInChI=1S/C24H31Cl2N5O2/c1-14(2)29-23(17(12-32)16-4-5-18(25)19(26)11-16)30-6-8-31(9-7-30)24-21-15(3)10-20(33)22(21)27-13-28-24/h4-5,11-15,17,20,23,29,33H,6-10H2,1-3H3/t15-,17?,20+,23?/m1/s1
InChIKeyQHXDLNMRMAVCFE-LFHUWJOUSA-N
XLogP3.75
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.75
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 2-(3,4-dichlorophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal?
The IUPAC name of 2-(3,4-dichlorophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal (CID 88961837) is 2-(3,4-dichlorophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal?
The canonical SMILES for 2-(3,4-dichlorophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal is CC(C)NC(C(C=O)c1ccc(Cl)c(Cl)c1)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3O)CC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal?
The InChIKey is QHXDLNMRMAVCFE-LFHUWJOUSA-N. The full InChI is InChI=1S/C24H31Cl2N5O2/c1-14(2)29-23(17(12-32)16-4-5-18(25)19(26)11-16)30-6-8-31(9-7-30)24-21-15(3)10-20(33)22(21)27-13-28-24/h4-5,11-15,17,20,23,29,33H,6-10H2,1-3H3/t15-,17?,20+,23?/m1/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal?
2-(3,4-dichlorophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal has a molecular weight of 492.45 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal is sourced from PubChem (CID 88961837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).