N-[2-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C39H45N9O5 — CID 170740945

IUPACN-[2-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Oc1cc2c(cc1NC(=O)c1cnn3cccnc13)CN(C1CCN(CC3CCN(c4ccc(C5CCC(=O)NC5=O)cn4)CC3)CC1)C2=O
InChIInChI=1S/C39H45N9O5/c1-24(2)53-33-19-30-27(18-32(33)43-38(51)31-21-42-48-13-3-12-40-36(31)48)23-47(39(30)52)28-10-14-45(15-11-28)22-25-8-16-46(17-9-25)34-6-4-26(20-41-34)29-5-7-35(49)44-37(29)50/h3-4,6,12-13,18-21,24-25,28-29H,5,7-11,14-17,22-23H2,1-2H3,(H,43,51)(H,44,49,50)
InChIKeyZVMFPZJTJXTQHU-UHFFFAOYSA-N
MW719.85 g/mol
LogP4.02
Rot. Bonds9

About N-[2-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170740945) has the molecular formula C39H45N9O5 and a molecular weight of 719.85 g/mol. Its IUPAC name is N-[2-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID170740945
Molecular FormulaC39H45N9O5
Molecular Weight719.85 g/mol
Exact Mass719.35
IUPAC NameN-[2-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Oc1cc2c(cc1NC(=O)c1cnn3cccnc13)CN(C1CCN(CC3CCN(c4ccc(C5CCC(=O)NC5=O)cn4)CC3)CC1)C2=O
InChIInChI=1S/C39H45N9O5/c1-24(2)53-33-19-30-27(18-32(33)43-38(51)31-21-42-48-13-3-12-40-36(31)48)23-47(39(30)52)28-10-14-45(15-11-28)22-25-8-16-46(17-9-25)34-6-4-26(20-41-34)29-5-7-35(49)44-37(29)50/h3-4,6,12-13,18-21,24-25,28-29H,5,7-11,14-17,22-23H2,1-2H3,(H,43,51)(H,44,49,50)
InChIKeyZVMFPZJTJXTQHU-UHFFFAOYSA-N
XLogP4.02
TPSA154.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.85
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170740945) is N-[2-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)Oc1cc2c(cc1NC(=O)c1cnn3cccnc13)CN(C1CCN(CC3CCN(c4ccc(C5CCC(=O)NC5=O)cn4)CC3)CC1)C2=O.
What is the InChIKey of N-[2-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZVMFPZJTJXTQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N9O5/c1-24(2)53-33-19-30-27(18-32(33)43-38(51)31-21-42-48-13-3-12-40-36(31)48)23-47(39(30)52)28-10-14-45(15-11-28)22-25-8-16-46(17-9-25)34-6-4-26(20-41-34)29-5-7-35(49)44-37(29)50/h3-4,6,12-13,18-21,24-25,28-29H,5,7-11,14-17,22-23H2,1-2H3,(H,43,51)(H,44,49,50).
What are the key properties of N-[2-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[2-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 719.85 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170740945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).