6-cyclopropyl-2-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

C38H40N6O — CID 175290507

IUPAC6-cyclopropyl-2-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESCc1c(-c2ncnc3[nH]c(-c4ccc(CN5CCN(C)CC5)cc4)cc23)cccc1N1CCc2cc(C3CC3)ccc2C1C=O
InChIInChI=1S/C38H40N6O/c1-25-31(4-3-5-35(25)44-15-14-30-20-29(27-10-11-27)12-13-32(30)36(44)23-45)37-33-21-34(41-38(33)40-24-39-37)28-8-6-26(7-9-28)22-43-18-16-42(2)17-19-43/h3-9,12-13,20-21,23-24,27,36H,10-11,14-19,22H2,1-2H3,(H,39,40,41)
InChIKeyKIIYHDYPXHIOBZ-UHFFFAOYSA-N
MW596.78 g/mol
LogP6.53
Rot. Bonds7

About 6-cyclopropyl-2-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

6-cyclopropyl-2-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (PubChem CID 175290507) has the molecular formula C38H40N6O and a molecular weight of 596.78 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name6-cyclopropyl-2-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
PubChem CID175290507
Molecular FormulaC38H40N6O
Molecular Weight596.78 g/mol
Exact Mass596.33
IUPAC Name6-cyclopropyl-2-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESCc1c(-c2ncnc3[nH]c(-c4ccc(CN5CCN(C)CC5)cc4)cc23)cccc1N1CCc2cc(C3CC3)ccc2C1C=O
InChIInChI=1S/C38H40N6O/c1-25-31(4-3-5-35(25)44-15-14-30-20-29(27-10-11-27)12-13-32(30)36(44)23-45)37-33-21-34(41-38(33)40-24-39-37)28-8-6-26(7-9-28)22-43-18-16-42(2)17-19-43/h3-9,12-13,20-21,23-24,27,36H,10-11,14-19,22H2,1-2H3,(H,39,40,41)
InChIKeyKIIYHDYPXHIOBZ-UHFFFAOYSA-N
XLogP6.53
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The IUPAC name of 6-cyclopropyl-2-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (CID 175290507) is 6-cyclopropyl-2-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.
What is the SMILES notation for 6-cyclopropyl-2-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The canonical SMILES for 6-cyclopropyl-2-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is Cc1c(-c2ncnc3[nH]c(-c4ccc(CN5CCN(C)CC5)cc4)cc23)cccc1N1CCc2cc(C3CC3)ccc2C1C=O.
What is the InChIKey of 6-cyclopropyl-2-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The InChIKey is KIIYHDYPXHIOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6O/c1-25-31(4-3-5-35(25)44-15-14-30-20-29(27-10-11-27)12-13-32(30)36(44)23-45)37-33-21-34(41-38(33)40-24-39-37)28-8-6-26(7-9-28)22-43-18-16-42(2)17-19-43/h3-9,12-13,20-21,23-24,27,36H,10-11,14-19,22H2,1-2H3,(H,39,40,41).
What are the key properties of 6-cyclopropyl-2-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
6-cyclopropyl-2-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde has a molecular weight of 596.78 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[2-methyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is sourced from PubChem (CID 175290507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).