2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-[4-[4-[(oxoboranylmethylideneamino)methyl]pyrazol-1-yl]-3-pyridinyl]pyrimidine-4-carboxamide

C25H23BN8O4 — CID 59569448

IUPAC2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-[4-[4-[(oxoboranylmethylideneamino)methyl]pyrazol-1-yl]-3-pyridinyl]pyrimidine-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(c1nccc(C(=O)Nc3cnccc3-n3cc(C/N=C/B=O)cn3)n1)C2
InChIInChI=1S/C25H23BN8O4/c1-37-22-7-17-13-33(14-18(17)8-23(22)38-2)25-29-6-3-19(32-25)24(35)31-20-11-27-5-4-21(20)34-12-16(10-30-34)9-28-15-26-36/h3-8,10-12,15H,9,13-14H2,1-2H3,(H,31,35)/b28-15+
InChIKeyURTYZUGTLANUSB-RWPZCVJISA-N
MW510.32 g/mol
LogP2.42
Rot. Bonds9

About 2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-[4-[4-[(oxoboranylmethylideneamino)methyl]pyrazol-1-yl]-3-pyridinyl]pyrimidine-4-carboxamide

2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-[4-[4-[(oxoboranylmethylideneamino)methyl]pyrazol-1-yl]-3-pyridinyl]pyrimidine-4-carboxamide (PubChem CID 59569448) has the molecular formula C25H23BN8O4 and a molecular weight of 510.32 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-[4-[4-[(oxoboranylmethylideneamino)methyl]pyrazol-1-yl]-3-pyridinyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-[4-[4-[(oxoboranylmethylideneamino)methyl]pyrazol-1-yl]-3-pyridinyl]pyrimidine-4-carboxamide
PubChem CID59569448
Molecular FormulaC25H23BN8O4
Molecular Weight510.32 g/mol
Exact Mass510.19
IUPAC Name2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-[4-[4-[(oxoboranylmethylideneamino)methyl]pyrazol-1-yl]-3-pyridinyl]pyrimidine-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(c1nccc(C(=O)Nc3cnccc3-n3cc(C/N=C/B=O)cn3)n1)C2
InChIInChI=1S/C25H23BN8O4/c1-37-22-7-17-13-33(14-18(17)8-23(22)38-2)25-29-6-3-19(32-25)24(35)31-20-11-27-5-4-21(20)34-12-16(10-30-34)9-28-15-26-36/h3-8,10-12,15H,9,13-14H2,1-2H3,(H,31,35)/b28-15+
InChIKeyURTYZUGTLANUSB-RWPZCVJISA-N
XLogP2.42
TPSA136.72 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-[4-[4-[(oxoboranylmethylideneamino)methyl]pyrazol-1-yl]-3-pyridinyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-[4-[4-[(oxoboranylmethylideneamino)methyl]pyrazol-1-yl]-3-pyridinyl]pyrimidine-4-carboxamide (CID 59569448) is 2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-[4-[4-[(oxoboranylmethylideneamino)methyl]pyrazol-1-yl]-3-pyridinyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-[4-[4-[(oxoboranylmethylideneamino)methyl]pyrazol-1-yl]-3-pyridinyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-[4-[4-[(oxoboranylmethylideneamino)methyl]pyrazol-1-yl]-3-pyridinyl]pyrimidine-4-carboxamide is COc1cc2c(cc1OC)CN(c1nccc(C(=O)Nc3cnccc3-n3cc(C/N=C/B=O)cn3)n1)C2.
What is the InChIKey of 2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-[4-[4-[(oxoboranylmethylideneamino)methyl]pyrazol-1-yl]-3-pyridinyl]pyrimidine-4-carboxamide?
The InChIKey is URTYZUGTLANUSB-RWPZCVJISA-N. The full InChI is InChI=1S/C25H23BN8O4/c1-37-22-7-17-13-33(14-18(17)8-23(22)38-2)25-29-6-3-19(32-25)24(35)31-20-11-27-5-4-21(20)34-12-16(10-30-34)9-28-15-26-36/h3-8,10-12,15H,9,13-14H2,1-2H3,(H,31,35)/b28-15+.
What are the key properties of 2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-[4-[4-[(oxoboranylmethylideneamino)methyl]pyrazol-1-yl]-3-pyridinyl]pyrimidine-4-carboxamide?
2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-[4-[4-[(oxoboranylmethylideneamino)methyl]pyrazol-1-yl]-3-pyridinyl]pyrimidine-4-carboxamide has a molecular weight of 510.32 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-[4-[4-[(oxoboranylmethylideneamino)methyl]pyrazol-1-yl]-3-pyridinyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 59569448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).