6-cyclopropyl-2-[3-[6-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]phthalazin-1-one

C34H34N8O2 — CID 90054161

IUPAC6-cyclopropyl-2-[3-[6-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]phthalazin-1-one
SMILESCCN1CCC(n2cc(-c3cc4c(-c5cccc(-n6ncc7cc(C8CC8)ccc7c6=O)c5CO)ncnc4[nH]3)cn2)CC1
InChIInChI=1S/C34H34N8O2/c1-2-40-12-10-25(11-13-40)41-18-24(17-37-41)30-15-28-32(35-20-36-33(28)39-30)27-4-3-5-31(29(27)19-43)42-34(44)26-9-8-22(21-6-7-21)14-23(26)16-38-42/h3-5,8-9,14-18,20-21,25,43H,2,6-7,10-13,19H2,1H3,(H,35,36,39)
InChIKeyVTLUUVURCKBARU-UHFFFAOYSA-N
MW586.70 g/mol
LogP5.21
Rot. Bonds7

About 6-cyclopropyl-2-[3-[6-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]phthalazin-1-one

6-cyclopropyl-2-[3-[6-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]phthalazin-1-one (PubChem CID 90054161) has the molecular formula C34H34N8O2 and a molecular weight of 586.70 g/mol. Its IUPAC name is 6-cyclopropyl-2-[3-[6-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[3-[6-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]phthalazin-1-one
PubChem CID90054161
Molecular FormulaC34H34N8O2
Molecular Weight586.70 g/mol
Exact Mass586.28
IUPAC Name6-cyclopropyl-2-[3-[6-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]phthalazin-1-one
SMILESCCN1CCC(n2cc(-c3cc4c(-c5cccc(-n6ncc7cc(C8CC8)ccc7c6=O)c5CO)ncnc4[nH]3)cn2)CC1
InChIInChI=1S/C34H34N8O2/c1-2-40-12-10-25(11-13-40)41-18-24(17-37-41)30-15-28-32(35-20-36-33(28)39-30)27-4-3-5-31(29(27)19-43)42-34(44)26-9-8-22(21-6-7-21)14-23(26)16-38-42/h3-5,8-9,14-18,20-21,25,43H,2,6-7,10-13,19H2,1H3,(H,35,36,39)
InChIKeyVTLUUVURCKBARU-UHFFFAOYSA-N
XLogP5.21
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-cyclopropyl-2-[3-[6-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[3-[6-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]phthalazin-1-one?
The IUPAC name of 6-cyclopropyl-2-[3-[6-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]phthalazin-1-one (CID 90054161) is 6-cyclopropyl-2-[3-[6-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]phthalazin-1-one.
What is the SMILES notation for 6-cyclopropyl-2-[3-[6-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]phthalazin-1-one?
The canonical SMILES for 6-cyclopropyl-2-[3-[6-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]phthalazin-1-one is CCN1CCC(n2cc(-c3cc4c(-c5cccc(-n6ncc7cc(C8CC8)ccc7c6=O)c5CO)ncnc4[nH]3)cn2)CC1.
What is the InChIKey of 6-cyclopropyl-2-[3-[6-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]phthalazin-1-one?
The InChIKey is VTLUUVURCKBARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O2/c1-2-40-12-10-25(11-13-40)41-18-24(17-37-41)30-15-28-32(35-20-36-33(28)39-30)27-4-3-5-31(29(27)19-43)42-34(44)26-9-8-22(21-6-7-21)14-23(26)16-38-42/h3-5,8-9,14-18,20-21,25,43H,2,6-7,10-13,19H2,1H3,(H,35,36,39).
What are the key properties of 6-cyclopropyl-2-[3-[6-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]phthalazin-1-one?
6-cyclopropyl-2-[3-[6-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]phthalazin-1-one has a molecular weight of 586.70 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[3-[6-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]phthalazin-1-one is sourced from PubChem (CID 90054161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).