(3S)-3-[7-[[4-[[4-[4-[[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-fluorophenyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C50H56ClFN10O4 — CID 156817373

About (3S)-3-[7-[[4-[[4-[4-[[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-fluorophenyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[7-[[4-[[4-[4-[[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-fluorophenyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156817373) has the molecular formula C50H56ClFN10O4 and a molecular weight of 915.51 g/mol. Its IUPAC name is (3S)-3-[7-[[4-[[4-[4-[[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-fluorophenyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[7-[[4-[[4-[4-[[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-fluorophenyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156817373
• Molecular Formula: C50H56ClFN10O4
• Molecular Weight: 915.51 g/mol
• Exact Mass: 914.42
• IUPAC Name: (3S)-3-[7-[[4-[[4-[4-[[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-fluorophenyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCc4ccc(N5CCN(Cc6ccc(COc7cccc8c7CN([C@H]7CCC(=O)NC7=O)C8=O)cc6)CC5)c(F)c4)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C50H56ClFN10O4/c1-59-44(24-31-5-6-31)38(26-55-59)47-40(51)27-54-50(58-47)56-36-14-12-35(13-15-36)53-25-34-11-16-42(41(52)23-34)61-21-19-60(20-22-61)28-32-7-9-33(10-8-32)30-66-45-4-2-3-37-39(45)29-62(49(37)65)43-17-18-46(63)57-48(43)64/h2-4,7-11,16,23,26-27,31,35-36,43,53H,5-6,12-15,17-22,24-25,28-30H2,1H3,(H,54,56,58)(H,57,63,64)/t35?,36?,43-/m0/s1
• InChIKey: WGNAWTINFFIPRV-TWYAVHIGSA-N
• XLogP: 6.80
• TPSA: 149.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.51
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-[[4-[[4-[4-[[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-fluorophenyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[7-[[4-[[4-[4-[[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-fluorophenyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156817373) is (3S)-3-[7-[[4-[[4-[4-[[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-fluorophenyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[7-[[4-[[4-[4-[[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-fluorophenyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[7-[[4-[[4-[4-[[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-fluorophenyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1ncc(-c2nc(NC3CCC(NCc4ccc(N5CCN(Cc6ccc(COc7cccc8c7CN([C@H]7CCC(=O)NC7=O)C8=O)cc6)CC5)c(F)c4)CC3)ncc2Cl)c1CC1CC1.

What is the InChIKey of (3S)-3-[7-[[4-[[4-[4-[[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-fluorophenyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WGNAWTINFFIPRV-TWYAVHIGSA-N. The full InChI is InChI=1S/C50H56ClFN10O4/c1-59-44(24-31-5-6-31)38(26-55-59)47-40(51)27-54-50(58-47)56-36-14-12-35(13-15-36)53-25-34-11-16-42(41(52)23-34)61-21-19-60(20-22-61)28-32-7-9-33(10-8-32)30-66-45-4-2-3-37-39(45)29-62(49(37)65)43-17-18-46(63)57-48(43)64/h2-4,7-11,16,23,26-27,31,35-36,43,53H,5-6,12-15,17-22,24-25,28-30H2,1H3,(H,54,56,58)(H,57,63,64)/t35?,36?,43-/m0/s1.

What are the key properties of (3S)-3-[7-[[4-[[4-[4-[[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-fluorophenyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[7-[[4-[[4-[4-[[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-fluorophenyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 915.51 g/mol, XLogP of 6.80, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[7-[[4-[[4-[4-[[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-fluorophenyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156817373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).