3-[4-[1-[3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]phenyl]piperidine-2,6-dione

C49H58FN11O5S — CID 167026733

IUPAC3-[4-[1-[3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]phenyl]piperidine-2,6-dione
SMILESCS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(C(=O)CCN7CCC(c8ccc(C9CCC(=O)NC9=O)cc8)CC7)CC6)CC5)c(F)c4)nc4[nH]ccc34)c21
InChIInChI=1S/C49H58FN11O5S/c1-67(65,66)61-26-16-35-3-2-4-41(45(35)61)53-47-39-13-20-51-46(39)55-49(56-47)52-36-9-11-42(40(50)31-36)59-24-17-37(18-25-59)58-27-29-60(30-28-58)44(63)19-23-57-21-14-33(15-22-57)32-5-7-34(8-6-32)38-10-12-43(62)54-48(38)64/h2-9,11,13,20,31,33,37-38H,10,12,14-19,21-30H2,1H3,(H,54,62,64)(H3,51,52,53,55,56)
InChIKeyPTIWGARKIZZSRT-UHFFFAOYSA-N
MW932.14 g/mol
LogP5.81
Rot. Bonds12

About 3-[4-[1-[3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]phenyl]piperidine-2,6-dione

3-[4-[1-[3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]phenyl]piperidine-2,6-dione (PubChem CID 167026733) has the molecular formula C49H58FN11O5S and a molecular weight of 932.14 g/mol. Its IUPAC name is 3-[4-[1-[3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]phenyl]piperidine-2,6-dione
PubChem CID167026733
Molecular FormulaC49H58FN11O5S
Molecular Weight932.14 g/mol
Exact Mass931.43
IUPAC Name3-[4-[1-[3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]phenyl]piperidine-2,6-dione
SMILESCS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(C(=O)CCN7CCC(c8ccc(C9CCC(=O)NC9=O)cc8)CC7)CC6)CC5)c(F)c4)nc4[nH]ccc34)c21
InChIInChI=1S/C49H58FN11O5S/c1-67(65,66)61-26-16-35-3-2-4-41(45(35)61)53-47-39-13-20-51-46(39)55-49(56-47)52-36-9-11-42(40(50)31-36)59-24-17-37(18-25-59)58-27-29-60(30-28-58)44(63)19-23-57-21-14-33(15-22-57)32-5-7-34(8-6-32)38-10-12-43(62)54-48(38)64/h2-9,11,13,20,31,33,37-38H,10,12,14-19,21-30H2,1H3,(H,54,62,64)(H3,51,52,53,55,56)
InChIKeyPTIWGARKIZZSRT-UHFFFAOYSA-N
XLogP5.81
TPSA179.21 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.14
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[1-[3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]phenyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]phenyl]piperidine-2,6-dione (CID 167026733) is 3-[4-[1-[3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]phenyl]piperidine-2,6-dione is CS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(C(=O)CCN7CCC(c8ccc(C9CCC(=O)NC9=O)cc8)CC7)CC6)CC5)c(F)c4)nc4[nH]ccc34)c21.
What is the InChIKey of 3-[4-[1-[3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]phenyl]piperidine-2,6-dione?
The InChIKey is PTIWGARKIZZSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58FN11O5S/c1-67(65,66)61-26-16-35-3-2-4-41(45(35)61)53-47-39-13-20-51-46(39)55-49(56-47)52-36-9-11-42(40(50)31-36)59-24-17-37(18-25-59)58-27-29-60(30-28-58)44(63)19-23-57-21-14-33(15-22-57)32-5-7-34(8-6-32)38-10-12-43(62)54-48(38)64/h2-9,11,13,20,31,33,37-38H,10,12,14-19,21-30H2,1H3,(H,54,62,64)(H3,51,52,53,55,56).
What are the key properties of 3-[4-[1-[3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]phenyl]piperidine-2,6-dione?
3-[4-[1-[3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]phenyl]piperidine-2,6-dione has a molecular weight of 932.14 g/mol, XLogP of 5.81, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[3-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 167026733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).