methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate

C23H29N7O3 — CID 159494904

About methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate

methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate (PubChem CID 159494904) has the molecular formula C23H29N7O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate
• PubChem CID: 159494904
• Molecular Formula: C23H29N7O3
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.23
• IUPAC Name: methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate
• SMILES: C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(NC(=O)OC)CC4)nc23)C(=O)N1
• InChI: InChI=1S/C23H29N7O3/c1-13-9-14(22(31)25-13)10-15-12-24-30-20(27-17-5-6-17)11-19(29-21(15)30)26-16-3-7-18(8-4-16)28-23(32)33-2/h10-12,16-18,27H,1,3-9H2,2H3,(H,25,31)(H,26,29)(H,28,32)/b14-10+
• InChIKey: OVWDBEKUDNJANN-GXDHUFHOSA-N
• XLogP: 2.80
• TPSA: 121.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate?

The IUPAC name of methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate (CID 159494904) is methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate is C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(NC(=O)OC)CC4)nc23)C(=O)N1.

What is the InChIKey of methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate?

The InChIKey is OVWDBEKUDNJANN-GXDHUFHOSA-N. The full InChI is InChI=1S/C23H29N7O3/c1-13-9-14(22(31)25-13)10-15-12-24-30-20(27-17-5-6-17)11-19(29-21(15)30)26-16-3-7-18(8-4-16)28-23(32)33-2/h10-12,16-18,27H,1,3-9H2,2H3,(H,25,31)(H,26,29)(H,28,32)/b14-10+.

What are the key properties of methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate?

methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate has a molecular weight of 451.53 g/mol, XLogP of 2.80, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 159494904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).