ethyl 5-[(2-methoxy-3-pyridinyl)amino]-7-[(2-methylpropan-2-yl)oxycarbonyl-(3-morpholin-4-ylpropyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C27H37N7O6 — CID 137457707

IUPACethyl 5-[(2-methoxy-3-pyridinyl)amino]-7-[(2-methylpropan-2-yl)oxycarbonyl-(3-morpholin-4-ylpropyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(CCCN3CCOCC3)C(=O)OC(C)(C)C)cc(Nc3cccnc3OC)nc12
InChIInChI=1S/C27H37N7O6/c1-6-39-25(35)19-18-29-34-22(17-21(31-23(19)34)30-20-9-7-10-28-24(20)37-5)33(26(36)40-27(2,3)4)12-8-11-32-13-15-38-16-14-32/h7,9-10,17-18H,6,8,11-16H2,1-5H3,(H,30,31)
InChIKeyUDJVFYNSVHXGNA-UHFFFAOYSA-N
MW555.64 g/mol
LogP3.52
Rot. Bonds10

About ethyl 5-[(2-methoxy-3-pyridinyl)amino]-7-[(2-methylpropan-2-yl)oxycarbonyl-(3-morpholin-4-ylpropyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[(2-methoxy-3-pyridinyl)amino]-7-[(2-methylpropan-2-yl)oxycarbonyl-(3-morpholin-4-ylpropyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137457707) has the molecular formula C27H37N7O6 and a molecular weight of 555.64 g/mol. Its IUPAC name is ethyl 5-[(2-methoxy-3-pyridinyl)amino]-7-[(2-methylpropan-2-yl)oxycarbonyl-(3-morpholin-4-ylpropyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-methoxy-3-pyridinyl)amino]-7-[(2-methylpropan-2-yl)oxycarbonyl-(3-morpholin-4-ylpropyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID137457707
Molecular FormulaC27H37N7O6
Molecular Weight555.64 g/mol
Exact Mass555.28
IUPAC Nameethyl 5-[(2-methoxy-3-pyridinyl)amino]-7-[(2-methylpropan-2-yl)oxycarbonyl-(3-morpholin-4-ylpropyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(CCCN3CCOCC3)C(=O)OC(C)(C)C)cc(Nc3cccnc3OC)nc12
InChIInChI=1S/C27H37N7O6/c1-6-39-25(35)19-18-29-34-22(17-21(31-23(19)34)30-20-9-7-10-28-24(20)37-5)33(26(36)40-27(2,3)4)12-8-11-32-13-15-38-16-14-32/h7,9-10,17-18H,6,8,11-16H2,1-5H3,(H,30,31)
InChIKeyUDJVFYNSVHXGNA-UHFFFAOYSA-N
XLogP3.52
TPSA132.65 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 5-[(2-methoxy-3-pyridinyl)amino]-7-[(2-methylpropan-2-yl)oxycarbonyl-(3-morpholin-4-ylpropyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-methoxy-3-pyridinyl)amino]-7-[(2-methylpropan-2-yl)oxycarbonyl-(3-morpholin-4-ylpropyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[(2-methoxy-3-pyridinyl)amino]-7-[(2-methylpropan-2-yl)oxycarbonyl-(3-morpholin-4-ylpropyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137457707) is ethyl 5-[(2-methoxy-3-pyridinyl)amino]-7-[(2-methylpropan-2-yl)oxycarbonyl-(3-morpholin-4-ylpropyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-methoxy-3-pyridinyl)amino]-7-[(2-methylpropan-2-yl)oxycarbonyl-(3-morpholin-4-ylpropyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-methoxy-3-pyridinyl)amino]-7-[(2-methylpropan-2-yl)oxycarbonyl-(3-morpholin-4-ylpropyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(N(CCCN3CCOCC3)C(=O)OC(C)(C)C)cc(Nc3cccnc3OC)nc12.
What is the InChIKey of ethyl 5-[(2-methoxy-3-pyridinyl)amino]-7-[(2-methylpropan-2-yl)oxycarbonyl-(3-morpholin-4-ylpropyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is UDJVFYNSVHXGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O6/c1-6-39-25(35)19-18-29-34-22(17-21(31-23(19)34)30-20-9-7-10-28-24(20)37-5)33(26(36)40-27(2,3)4)12-8-11-32-13-15-38-16-14-32/h7,9-10,17-18H,6,8,11-16H2,1-5H3,(H,30,31).
What are the key properties of ethyl 5-[(2-methoxy-3-pyridinyl)amino]-7-[(2-methylpropan-2-yl)oxycarbonyl-(3-morpholin-4-ylpropyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[(2-methoxy-3-pyridinyl)amino]-7-[(2-methylpropan-2-yl)oxycarbonyl-(3-morpholin-4-ylpropyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 555.64 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-methoxy-3-pyridinyl)amino]-7-[(2-methylpropan-2-yl)oxycarbonyl-(3-morpholin-4-ylpropyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137457707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).