1-(2-chloro-6-ethoxy-4-pyridinyl)-1-[(2-chloro-6-propyl-4-pyridinyl)-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methylcarbamoyl]amino]-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea

C41H50Cl2N12O3 — CID 88852549

IUPAC1-(2-chloro-6-ethoxy-4-pyridinyl)-1-[(2-chloro-6-propyl-4-pyridinyl)-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methylcarbamoyl]amino]-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea
SMILESCCCc1cc(N(C(=O)NCc2cc(C(C)C)c3c(n2)c(C)nn3C)N(C(=O)NCc2cc(C(C)C)c3c(n2)c(C)nn3C)c2cc(Cl)nc(OCC)c2)cc(Cl)n1
InChIInChI=1S/C41H50Cl2N12O3/c1-11-13-26-14-29(17-33(42)46-26)54(40(56)44-20-27-15-31(22(3)4)38-36(47-27)24(7)50-52(38)9)55(30-18-34(43)49-35(19-30)58-12-2)41(57)45-21-28-16-32(23(5)6)39-37(48-28)25(8)51-53(39)10/h14-19,22-23H,11-13,20-21H2,1-10H3,(H,44,56)(H,45,57)
InChIKeyPWUQOCNEPGLBKZ-UHFFFAOYSA-N
MW829.84 g/mol
LogP8.61
Rot. Bonds12

About 1-(2-chloro-6-ethoxy-4-pyridinyl)-1-[(2-chloro-6-propyl-4-pyridinyl)-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methylcarbamoyl]amino]-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea

1-(2-chloro-6-ethoxy-4-pyridinyl)-1-[(2-chloro-6-propyl-4-pyridinyl)-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methylcarbamoyl]amino]-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea (PubChem CID 88852549) has the molecular formula C41H50Cl2N12O3 and a molecular weight of 829.84 g/mol. Its IUPAC name is 1-(2-chloro-6-ethoxy-4-pyridinyl)-1-[(2-chloro-6-propyl-4-pyridinyl)-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methylcarbamoyl]amino]-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-chloro-6-ethoxy-4-pyridinyl)-1-[(2-chloro-6-propyl-4-pyridinyl)-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methylcarbamoyl]amino]-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea
PubChem CID88852549
Molecular FormulaC41H50Cl2N12O3
Molecular Weight829.84 g/mol
Exact Mass828.35
IUPAC Name1-(2-chloro-6-ethoxy-4-pyridinyl)-1-[(2-chloro-6-propyl-4-pyridinyl)-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methylcarbamoyl]amino]-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea
SMILESCCCc1cc(N(C(=O)NCc2cc(C(C)C)c3c(n2)c(C)nn3C)N(C(=O)NCc2cc(C(C)C)c3c(n2)c(C)nn3C)c2cc(Cl)nc(OCC)c2)cc(Cl)n1
InChIInChI=1S/C41H50Cl2N12O3/c1-11-13-26-14-29(17-33(42)46-26)54(40(56)44-20-27-15-31(22(3)4)38-36(47-27)24(7)50-52(38)9)55(30-18-34(43)49-35(19-30)58-12-2)41(57)45-21-28-16-32(23(5)6)39-37(48-28)25(8)51-53(39)10/h14-19,22-23H,11-13,20-21H2,1-10H3,(H,44,56)(H,45,57)
InChIKeyPWUQOCNEPGLBKZ-UHFFFAOYSA-N
XLogP8.61
TPSA161.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.84
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 1-(2-chloro-6-ethoxy-4-pyridinyl)-1-[(2-chloro-6-propyl-4-pyridinyl)-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methylcarbamoyl]amino]-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea?
The IUPAC name of 1-(2-chloro-6-ethoxy-4-pyridinyl)-1-[(2-chloro-6-propyl-4-pyridinyl)-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methylcarbamoyl]amino]-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea (CID 88852549) is 1-(2-chloro-6-ethoxy-4-pyridinyl)-1-[(2-chloro-6-propyl-4-pyridinyl)-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methylcarbamoyl]amino]-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea.
What is the SMILES notation for 1-(2-chloro-6-ethoxy-4-pyridinyl)-1-[(2-chloro-6-propyl-4-pyridinyl)-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methylcarbamoyl]amino]-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea?
The canonical SMILES for 1-(2-chloro-6-ethoxy-4-pyridinyl)-1-[(2-chloro-6-propyl-4-pyridinyl)-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methylcarbamoyl]amino]-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea is CCCc1cc(N(C(=O)NCc2cc(C(C)C)c3c(n2)c(C)nn3C)N(C(=O)NCc2cc(C(C)C)c3c(n2)c(C)nn3C)c2cc(Cl)nc(OCC)c2)cc(Cl)n1.
What is the InChIKey of 1-(2-chloro-6-ethoxy-4-pyridinyl)-1-[(2-chloro-6-propyl-4-pyridinyl)-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methylcarbamoyl]amino]-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea?
The InChIKey is PWUQOCNEPGLBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50Cl2N12O3/c1-11-13-26-14-29(17-33(42)46-26)54(40(56)44-20-27-15-31(22(3)4)38-36(47-27)24(7)50-52(38)9)55(30-18-34(43)49-35(19-30)58-12-2)41(57)45-21-28-16-32(23(5)6)39-37(48-28)25(8)51-53(39)10/h14-19,22-23H,11-13,20-21H2,1-10H3,(H,44,56)(H,45,57).
What are the key properties of 1-(2-chloro-6-ethoxy-4-pyridinyl)-1-[(2-chloro-6-propyl-4-pyridinyl)-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methylcarbamoyl]amino]-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea?
1-(2-chloro-6-ethoxy-4-pyridinyl)-1-[(2-chloro-6-propyl-4-pyridinyl)-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methylcarbamoyl]amino]-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea has a molecular weight of 829.84 g/mol, XLogP of 8.61, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-ethoxy-4-pyridinyl)-1-[(2-chloro-6-propyl-4-pyridinyl)-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methylcarbamoyl]amino]-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)methyl]urea is sourced from PubChem (CID 88852549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).