3-[4-[(3R)-3-[4-[1-[4-[[5-chloro-4-[[2-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

C54H61ClF2N11O5P — CID 171446558

IUPAC3-[4-[(3R)-3-[4-[1-[4-[[5-chloro-4-[[2-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
SMILESCCc1cc(Nc2nc(Nc3ccc4nc(C)ccc4c3P3(=O)CCCC3)c3c(Cl)c[nH]c3n2)c(OC)cc1N1CCC(N2CCN(C(=O)[C@@H]3CCN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)CC2)CC1
InChIInChI=1S/C54H61ClF2N11O5P/c1-4-32-25-43(61-54-63-50-48(38(55)29-58-50)51(64-54)60-42-11-10-41-36(8-7-31(2)59-41)49(42)74(72)23-5-6-24-74)45(73-3)28-44(32)66-17-14-34(15-18-66)65-19-21-67(22-20-65)53(71)33-13-16-68(30-33)35-26-39(56)47(40(57)27-35)37-9-12-46(69)62-52(37)70/h7-8,10-11,25-29,33-34,37H,4-6,9,12-24,30H2,1-3H3,(H,62,69,70)(H3,58,60,61,63,64)/t33-,37?/m1/s1
InChIKeyLCFDKAMPMFXFJH-VCIADJTKSA-N
MW1048.58 g/mol
LogP8.75
Rot. Bonds12

About 3-[4-[(3R)-3-[4-[1-[4-[[5-chloro-4-[[2-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

3-[4-[(3R)-3-[4-[1-[4-[[5-chloro-4-[[2-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 171446558) has the molecular formula C54H61ClF2N11O5P and a molecular weight of 1048.58 g/mol. Its IUPAC name is 3-[4-[(3R)-3-[4-[1-[4-[[5-chloro-4-[[2-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[(3R)-3-[4-[1-[4-[[5-chloro-4-[[2-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
PubChem CID171446558
Molecular FormulaC54H61ClF2N11O5P
Molecular Weight1048.58 g/mol
Exact Mass1047.43
IUPAC Name3-[4-[(3R)-3-[4-[1-[4-[[5-chloro-4-[[2-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
SMILESCCc1cc(Nc2nc(Nc3ccc4nc(C)ccc4c3P3(=O)CCCC3)c3c(Cl)c[nH]c3n2)c(OC)cc1N1CCC(N2CCN(C(=O)[C@@H]3CCN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)CC2)CC1
InChIInChI=1S/C54H61ClF2N11O5P/c1-4-32-25-43(61-54-63-50-48(38(55)29-58-50)51(64-54)60-42-11-10-41-36(8-7-31(2)59-41)49(42)74(72)23-5-6-24-74)45(73-3)28-44(32)66-17-14-34(15-18-66)65-19-21-67(22-20-65)53(71)33-13-16-68(30-33)35-26-39(56)47(40(57)27-35)37-9-12-46(69)62-52(37)70/h7-8,10-11,25-29,33-34,37H,4-6,9,12-24,30H2,1-3H3,(H,62,69,70)(H3,58,60,61,63,64)/t33-,37?/m1/s1
InChIKeyLCFDKAMPMFXFJH-VCIADJTKSA-N
XLogP8.75
TPSA181.02 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.58
LogP ≤ 58.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[4-[(3R)-3-[4-[1-[4-[[5-chloro-4-[[2-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-[4-[1-[4-[[5-chloro-4-[[2-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[(3R)-3-[4-[1-[4-[[5-chloro-4-[[2-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 171446558) is 3-[4-[(3R)-3-[4-[1-[4-[[5-chloro-4-[[2-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[(3R)-3-[4-[1-[4-[[5-chloro-4-[[2-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[(3R)-3-[4-[1-[4-[[5-chloro-4-[[2-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1cc(Nc2nc(Nc3ccc4nc(C)ccc4c3P3(=O)CCCC3)c3c(Cl)c[nH]c3n2)c(OC)cc1N1CCC(N2CCN(C(=O)[C@@H]3CCN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)CC2)CC1.
What is the InChIKey of 3-[4-[(3R)-3-[4-[1-[4-[[5-chloro-4-[[2-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?
The InChIKey is LCFDKAMPMFXFJH-VCIADJTKSA-N. The full InChI is InChI=1S/C54H61ClF2N11O5P/c1-4-32-25-43(61-54-63-50-48(38(55)29-58-50)51(64-54)60-42-11-10-41-36(8-7-31(2)59-41)49(42)74(72)23-5-6-24-74)45(73-3)28-44(32)66-17-14-34(15-18-66)65-19-21-67(22-20-65)53(71)33-13-16-68(30-33)35-26-39(56)47(40(57)27-35)37-9-12-46(69)62-52(37)70/h7-8,10-11,25-29,33-34,37H,4-6,9,12-24,30H2,1-3H3,(H,62,69,70)(H3,58,60,61,63,64)/t33-,37?/m1/s1.
What are the key properties of 3-[4-[(3R)-3-[4-[1-[4-[[5-chloro-4-[[2-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?
3-[4-[(3R)-3-[4-[1-[4-[[5-chloro-4-[[2-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 1048.58 g/mol, XLogP of 8.75, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-[4-[1-[4-[[5-chloro-4-[[2-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 171446558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).