N-[(3R,4R)-1-[6-[[1-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide

C48H66FN17O4 — CID 175886726

IUPACN-[(3R,4R)-1-[6-[[1-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(CCCN4CCN(CCCOc5ccc(CNc6cc(N7CCCC[C@H]7CCO)nc7c(CC)cnn67)cn5)CC4)nc3OC)c3ncn(C)c3n2)C[C@H]1F
InChIInChI=1S/C48H66FN17O4/c1-5-34-28-53-66-39(25-40(56-45(34)66)65-18-8-7-11-35(65)14-23-67)50-26-33-12-13-42(51-27-33)70-24-10-16-62-21-19-61(20-22-62)15-9-17-64-31-38(47(59-64)69-4)55-44-43-46(60(3)32-52-43)58-48(57-44)63-29-36(49)37(30-63)54-41(68)6-2/h6,12-13,25,27-28,31-32,35-37,50,67H,2,5,7-11,14-24,26,29-30H2,1,3-4H3,(H,54,68)(H,55,57,58)/t35-,36+,37+/m0/s1
InChIKeySBUUREHFQZOWKX-HKIDPNTFSA-N
MW964.17 g/mol
LogP3.97
Rot. Bonds22

About N-[(3R,4R)-1-[6-[[1-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide

N-[(3R,4R)-1-[6-[[1-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide (PubChem CID 175886726) has the molecular formula C48H66FN17O4 and a molecular weight of 964.17 g/mol. Its IUPAC name is N-[(3R,4R)-1-[6-[[1-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-[6-[[1-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
PubChem CID175886726
Molecular FormulaC48H66FN17O4
Molecular Weight964.17 g/mol
Exact Mass963.55
IUPAC NameN-[(3R,4R)-1-[6-[[1-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(CCCN4CCN(CCCOc5ccc(CNc6cc(N7CCCC[C@H]7CCO)nc7c(CC)cnn67)cn5)CC4)nc3OC)c3ncn(C)c3n2)C[C@H]1F
InChIInChI=1S/C48H66FN17O4/c1-5-34-28-53-66-39(25-40(56-45(34)66)65-18-8-7-11-35(65)14-23-67)50-26-33-12-13-42(51-27-33)70-24-10-16-62-21-19-61(20-22-62)15-9-17-64-31-38(47(59-64)69-4)55-44-43-46(60(3)32-52-43)58-48(57-44)63-29-36(49)37(30-63)54-41(68)6-2/h6,12-13,25,27-28,31-32,35-37,50,67H,2,5,7-11,14-24,26,29-30H2,1,3-4H3,(H,54,68)(H,55,57,58)/t35-,36+,37+/m0/s1
InChIKeySBUUREHFQZOWKX-HKIDPNTFSA-N
XLogP3.97
TPSA209.31 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.17
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(3R,4R)-1-[6-[[1-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-[6-[[1-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4R)-1-[6-[[1-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide (CID 175886726) is N-[(3R,4R)-1-[6-[[1-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4R)-1-[6-[[1-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4R)-1-[6-[[1-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(CCCN4CCN(CCCOc5ccc(CNc6cc(N7CCCC[C@H]7CCO)nc7c(CC)cnn67)cn5)CC4)nc3OC)c3ncn(C)c3n2)C[C@H]1F.
What is the InChIKey of N-[(3R,4R)-1-[6-[[1-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The InChIKey is SBUUREHFQZOWKX-HKIDPNTFSA-N. The full InChI is InChI=1S/C48H66FN17O4/c1-5-34-28-53-66-39(25-40(56-45(34)66)65-18-8-7-11-35(65)14-23-67)50-26-33-12-13-42(51-27-33)70-24-10-16-62-21-19-61(20-22-62)15-9-17-64-31-38(47(59-64)69-4)55-44-43-46(60(3)32-52-43)58-48(57-44)63-29-36(49)37(30-63)54-41(68)6-2/h6,12-13,25,27-28,31-32,35-37,50,67H,2,5,7-11,14-24,26,29-30H2,1,3-4H3,(H,54,68)(H,55,57,58)/t35-,36+,37+/m0/s1.
What are the key properties of N-[(3R,4R)-1-[6-[[1-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
N-[(3R,4R)-1-[6-[[1-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide has a molecular weight of 964.17 g/mol, XLogP of 3.97, 22 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-[6-[[1-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 175886726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).