(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

C46H58F3N15O4S — CID 175886431

IUPAC(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
SMILESC=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(CCCN4CCN(CCCON(C)C(=O)N5N=C(c6cc(F)ccc6F)S[C@@]5(CCCN)c5ccccc5)CC4)nc3OC)c3ncn(C)c3n2)C[C@H]1F
InChIInChI=1S/C46H58F3N15O4S/c1-5-38(65)52-36-28-62(27-35(36)49)44-54-40(39-41(55-44)58(2)30-51-39)53-37-29-63(56-42(37)67-4)20-10-18-60-21-23-61(24-22-60)19-11-25-68-59(3)45(66)64-46(16-9-17-50,31-12-7-6-8-13-31)69-43(57-64)33-26-32(47)14-15-34(33)48/h5-8,12-15,26,29-30,35-36H,1,9-11,16-25,27-28,50H2,2-4H3,(H,52,65)(H,53,54,55)/t35-,36-,46+/m1/s1
InChIKeyLFZUGLSRPPWYDF-HXXQORSPSA-N
MW974.13 g/mol
LogP4.80
Rot. Bonds20

About (2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide (PubChem CID 175886431) has the molecular formula C46H58F3N15O4S and a molecular weight of 974.13 g/mol. Its IUPAC name is (2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide.

Molecular Properties

Compound Name(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
PubChem CID175886431
Molecular FormulaC46H58F3N15O4S
Molecular Weight974.13 g/mol
Exact Mass973.45
IUPAC Name(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
SMILESC=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(CCCN4CCN(CCCON(C)C(=O)N5N=C(c6cc(F)ccc6F)S[C@@]5(CCCN)c5ccccc5)CC4)nc3OC)c3ncn(C)c3n2)C[C@H]1F
InChIInChI=1S/C46H58F3N15O4S/c1-5-38(65)52-36-28-62(27-35(36)49)44-54-40(39-41(55-44)58(2)30-51-39)53-37-29-63(56-42(37)67-4)20-10-18-60-21-23-61(24-22-60)19-11-25-68-59(3)45(66)64-46(16-9-17-50,31-12-7-6-8-13-31)69-43(57-64)33-26-32(47)14-15-34(33)48/h5-8,12-15,26,29-30,35-36H,1,9-11,16-25,27-28,50H2,2-4H3,(H,52,65)(H,53,54,55)/t35-,36-,46+/m1/s1
InChIKeyLFZUGLSRPPWYDF-HXXQORSPSA-N
XLogP4.80
TPSA192.66 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.13
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The IUPAC name of (2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide (CID 175886431) is (2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide.
What is the SMILES notation for (2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The canonical SMILES for (2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide is C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(CCCN4CCN(CCCON(C)C(=O)N5N=C(c6cc(F)ccc6F)S[C@@]5(CCCN)c5ccccc5)CC4)nc3OC)c3ncn(C)c3n2)C[C@H]1F.
What is the InChIKey of (2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The InChIKey is LFZUGLSRPPWYDF-HXXQORSPSA-N. The full InChI is InChI=1S/C46H58F3N15O4S/c1-5-38(65)52-36-28-62(27-35(36)49)44-54-40(39-41(55-44)58(2)30-51-39)53-37-29-63(56-42(37)67-4)20-10-18-60-21-23-61(24-22-60)19-11-25-68-59(3)45(66)64-46(16-9-17-50,31-12-7-6-8-13-31)69-43(57-64)33-26-32(47)14-15-34(33)48/h5-8,12-15,26,29-30,35-36H,1,9-11,16-25,27-28,50H2,2-4H3,(H,52,65)(H,53,54,55)/t35-,36-,46+/m1/s1.
What are the key properties of (2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide has a molecular weight of 974.13 g/mol, XLogP of 4.80, 20 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide is sourced from PubChem (CID 175886431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).