(2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-[1-[[3-(1-methylpyrazol-4-yl)-5-[(3S,6R)-6-(propylcarbamoyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]-methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-propan-2-ylpiperidine-2-carboxamide

C54H69N24O3+ — CID 58853450

IUPAC(2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-[1-[[3-(1-methylpyrazol-4-yl)-5-[(3S,6R)-6-(propylcarbamoyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]-methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-propan-2-ylpiperidine-2-carboxamide
SMILESCCCNC(=O)[C@H]1CC[C@H](c2cc(Nn3cc(-c4cnn5c(N)cc([C@H]6CC[C@@H](C(=O)N(C)n7cc(-c8cnn9c(N)cc([C@H]%10CC[C@@H](C(=O)NC(C)C)NC%10)nc89)c[n+]7C)NC6)nc45)cn3)n3ncc(-c4cnn(C)c4)c3n2)CN1
InChIInChI=1S/C54H68N24O3/c1-7-14-57-52(79)40-11-8-33(19-58-40)45-17-48(78-51(69-45)37(24-65-78)34-21-61-71(4)26-34)70-74-28-35(22-62-74)38-23-63-76-46(55)16-44(67-49(38)76)32-10-13-42(60-20-32)54(81)73(6)75-29-36(27-72(75)5)39-25-64-77-47(56)15-43(68-50(39)77)31-9-12-41(59-18-31)53(80)66-30(2)3/h15-17,21-33,40-42,58-60H,7-14,18-20H2,1-6H3,(H6-,55,56,57,63,64,65,66,67,68,69,70,79,80)/p+1/t31-,32-,33-,40+,41-,42-/m0/s1
InChIKeyNWAJPYWGCBSTIX-GNQPDAKISA-O
MW1102.31 g/mol
LogP1.76
Rot. Bonds15

About (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-[1-[[3-(1-methylpyrazol-4-yl)-5-[(3S,6R)-6-(propylcarbamoyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]-methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-propan-2-ylpiperidine-2-carboxamide

(2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-[1-[[3-(1-methylpyrazol-4-yl)-5-[(3S,6R)-6-(propylcarbamoyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]-methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-propan-2-ylpiperidine-2-carboxamide (PubChem CID 58853450) has the molecular formula C54H69N24O3+ and a molecular weight of 1102.31 g/mol. Its IUPAC name is (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-[1-[[3-(1-methylpyrazol-4-yl)-5-[(3S,6R)-6-(propylcarbamoyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]-methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-[1-[[3-(1-methylpyrazol-4-yl)-5-[(3S,6R)-6-(propylcarbamoyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]-methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-propan-2-ylpiperidine-2-carboxamide
PubChem CID58853450
Molecular FormulaC54H69N24O3+
Molecular Weight1102.31 g/mol
Exact Mass1101.60
IUPAC Name(2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-[1-[[3-(1-methylpyrazol-4-yl)-5-[(3S,6R)-6-(propylcarbamoyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]-methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-propan-2-ylpiperidine-2-carboxamide
SMILESCCCNC(=O)[C@H]1CC[C@H](c2cc(Nn3cc(-c4cnn5c(N)cc([C@H]6CC[C@@H](C(=O)N(C)n7cc(-c8cnn9c(N)cc([C@H]%10CC[C@@H](C(=O)NC(C)C)NC%10)nc89)c[n+]7C)NC6)nc45)cn3)n3ncc(-c4cnn(C)c4)c3n2)CN1
InChIInChI=1S/C54H68N24O3/c1-7-14-57-52(79)40-11-8-33(19-58-40)45-17-48(78-51(69-45)37(24-65-78)34-21-61-71(4)26-34)70-74-28-35(22-62-74)38-23-63-76-46(55)16-44(67-49(38)76)32-10-13-42(60-20-32)54(81)73(6)75-29-36(27-72(75)5)39-25-64-77-47(56)15-43(68-50(39)77)31-9-12-41(59-18-31)53(80)66-30(2)3/h15-17,21-33,40-42,58-60H,7-14,18-20H2,1-6H3,(H6-,55,56,57,63,64,65,66,67,68,69,70,79,80)/p+1/t31-,32-,33-,40+,41-,42-/m0/s1
InChIKeyNWAJPYWGCBSTIX-GNQPDAKISA-O
XLogP1.76
TPSA313.69 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms81
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.31
LogP ≤ 51.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-[1-[[3-(1-methylpyrazol-4-yl)-5-[(3S,6R)-6-(propylcarbamoyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]-methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-propan-2-ylpiperidine-2-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-[1-[[3-(1-methylpyrazol-4-yl)-5-[(3S,6R)-6-(propylcarbamoyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]-methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-propan-2-ylpiperidine-2-carboxamide?
The IUPAC name of (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-[1-[[3-(1-methylpyrazol-4-yl)-5-[(3S,6R)-6-(propylcarbamoyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]-methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-propan-2-ylpiperidine-2-carboxamide (CID 58853450) is (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-[1-[[3-(1-methylpyrazol-4-yl)-5-[(3S,6R)-6-(propylcarbamoyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]-methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-propan-2-ylpiperidine-2-carboxamide.
What is the SMILES notation for (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-[1-[[3-(1-methylpyrazol-4-yl)-5-[(3S,6R)-6-(propylcarbamoyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]-methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-propan-2-ylpiperidine-2-carboxamide?
The canonical SMILES for (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-[1-[[3-(1-methylpyrazol-4-yl)-5-[(3S,6R)-6-(propylcarbamoyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]-methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-propan-2-ylpiperidine-2-carboxamide is CCCNC(=O)[C@H]1CC[C@H](c2cc(Nn3cc(-c4cnn5c(N)cc([C@H]6CC[C@@H](C(=O)N(C)n7cc(-c8cnn9c(N)cc([C@H]%10CC[C@@H](C(=O)NC(C)C)NC%10)nc89)c[n+]7C)NC6)nc45)cn3)n3ncc(-c4cnn(C)c4)c3n2)CN1.
What is the InChIKey of (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-[1-[[3-(1-methylpyrazol-4-yl)-5-[(3S,6R)-6-(propylcarbamoyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]-methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-propan-2-ylpiperidine-2-carboxamide?
The InChIKey is NWAJPYWGCBSTIX-GNQPDAKISA-O. The full InChI is InChI=1S/C54H68N24O3/c1-7-14-57-52(79)40-11-8-33(19-58-40)45-17-48(78-51(69-45)37(24-65-78)34-21-61-71(4)26-34)70-74-28-35(22-62-74)38-23-63-76-46(55)16-44(67-49(38)76)32-10-13-42(60-20-32)54(81)73(6)75-29-36(27-72(75)5)39-25-64-77-47(56)15-43(68-50(39)77)31-9-12-41(59-18-31)53(80)66-30(2)3/h15-17,21-33,40-42,58-60H,7-14,18-20H2,1-6H3,(H6-,55,56,57,63,64,65,66,67,68,69,70,79,80)/p+1/t31-,32-,33-,40+,41-,42-/m0/s1.
What are the key properties of (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-[1-[[3-(1-methylpyrazol-4-yl)-5-[(3S,6R)-6-(propylcarbamoyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]-methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-propan-2-ylpiperidine-2-carboxamide?
(2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-[1-[[3-(1-methylpyrazol-4-yl)-5-[(3S,6R)-6-(propylcarbamoyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]-methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 1102.31 g/mol, XLogP of 1.76, 15 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[7-amino-3-[1-[[(2S,5S)-5-[7-amino-3-[1-[[3-(1-methylpyrazol-4-yl)-5-[(3S,6R)-6-(propylcarbamoyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]-methylamino]-2-methylpyrazol-2-ium-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 58853450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).