MBPLVYBEMOOILY-UHFFFAOYSA-N

Name: MBPLVYBEMOOILY-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₉H₂₆Cl₂N₆O₃ — CID 136621305

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-2-yl]-4-methoxybenzonitrile

SMILESCOc1ccc(C#N)cc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)c(=O)n(C)c1)C(=O)N2

InChIInChI=1S/C29H26Cl2N6O3/c1-15(2)25-24-26(20-8-7-18(30)10-16(20)3)36(19-12-21(31)28(38)35(4)14-19)29(39)33-27(24)34-37(25)22-11-17(13-32)6-9-23(22)40-5/h6-12,14-15,26H,1-5H3,(H,33,34,39)

InChIKeyMBPLVYBEMOOILY-UHFFFAOYSA-N

MW577.47 g/mol

LogP6.33

Rot. Bonds5

About MBPLVYBEMOOILY-UHFFFAOYSA-N

MBPLVYBEMOOILY-UHFFFAOYSA-N (PubChem CID 136621305) has the molecular formula C₂₉H₂₆Cl₂N₆O₃ and a molecular weight of 577.47 g/mol. Its IUPAC name is 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-2-yl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name	MBPLVYBEMOOILY-UHFFFAOYSA-N
PubChem CID	136621305
Molecular Formula	C₂₉H₂₆Cl₂N₆O₃
Molecular Weight	577.47 g/mol
Exact Mass	576.14
IUPAC Name	3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-2-yl]-4-methoxybenzonitrile
SMILES	COc1ccc(C#N)cc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)c(=O)n(C)c1)C(=O)N2
InChI	InChI=1S/C29H26Cl2N6O3/c1-15(2)25-24-26(20-8-7-18(30)10-16(20)3)36(19-12-21(31)28(38)35(4)14-19)29(39)33-27(24)34-37(25)22-11-17(13-32)6-9-23(22)40-5/h6-12,14-15,26H,1-5H3,(H,33,34,39)
InChIKey	MBPLVYBEMOOILY-UHFFFAOYSA-N
XLogP	6.33
TPSA	105.18 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.47
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of MBPLVYBEMOOILY-UHFFFAOYSA-N?

The IUPAC name of MBPLVYBEMOOILY-UHFFFAOYSA-N (CID 136621305) is 3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-2-yl]-4-methoxybenzonitrile.

What is the SMILES notation for MBPLVYBEMOOILY-UHFFFAOYSA-N?

The canonical SMILES for MBPLVYBEMOOILY-UHFFFAOYSA-N is COc1ccc(C#N)cc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)c(=O)n(C)c1)C(=O)N2.

What is the InChIKey of MBPLVYBEMOOILY-UHFFFAOYSA-N?

The InChIKey is MBPLVYBEMOOILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N6O3/c1-15(2)25-24-26(20-8-7-18(30)10-16(20)3)36(19-12-21(31)28(38)35(4)14-19)29(39)33-27(24)34-37(25)22-11-17(13-32)6-9-23(22)40-5/h6-12,14-15,26H,1-5H3,(H,33,34,39).

What are the key properties of MBPLVYBEMOOILY-UHFFFAOYSA-N?

MBPLVYBEMOOILY-UHFFFAOYSA-N has a molecular weight of 577.47 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for MBPLVYBEMOOILY-UHFFFAOYSA-N is sourced from PubChem (CID 136621305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 136621305 — identifiers, structure, computed properties (public domain)

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