tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

C28H37N7O6 — CID 67050888

IUPACtert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(N(C(=O)OC(C)(C)C)C3CC3)n3ncc(C=C4CC(=O)NC4=O)c3n2)CC1
InChIInChI=1S/C28H37N7O6/c1-27(2,3)40-25(38)33-11-9-32(10-12-33)20-15-22(34(19-7-8-19)26(39)41-28(4,5)6)35-23(30-20)18(16-29-35)13-17-14-21(36)31-24(17)37/h13,15-16,19H,7-12,14H2,1-6H3,(H,31,36,37)
InChIKeyRYHRRRBDGGRZPP-UHFFFAOYSA-N
MW567.65 g/mol
LogP3.12
Rot. Bonds4

About tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 67050888) has the molecular formula C28H37N7O6 and a molecular weight of 567.65 g/mol. Its IUPAC name is tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID67050888
Molecular FormulaC28H37N7O6
Molecular Weight567.65 g/mol
Exact Mass567.28
IUPAC Nametert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(N(C(=O)OC(C)(C)C)C3CC3)n3ncc(C=C4CC(=O)NC4=O)c3n2)CC1
InChIInChI=1S/C28H37N7O6/c1-27(2,3)40-25(38)33-11-9-32(10-12-33)20-15-22(34(19-7-8-19)26(39)41-28(4,5)6)35-23(30-20)18(16-29-35)13-17-14-21(36)31-24(17)37/h13,15-16,19H,7-12,14H2,1-6H3,(H,31,36,37)
InChIKeyRYHRRRBDGGRZPP-UHFFFAOYSA-N
XLogP3.12
TPSA138.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.65
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (CID 67050888) is tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(N(C(=O)OC(C)(C)C)C3CC3)n3ncc(C=C4CC(=O)NC4=O)c3n2)CC1.
What is the InChIKey of tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is RYHRRRBDGGRZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O6/c1-27(2,3)40-25(38)33-11-9-32(10-12-33)20-15-22(34(19-7-8-19)26(39)41-28(4,5)6)35-23(30-20)18(16-29-35)13-17-14-21(36)31-24(17)37/h13,15-16,19H,7-12,14H2,1-6H3,(H,31,36,37).
What are the key properties of tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 567.65 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67050888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).