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

C37H37N5O2 — CID 174759059

IUPAC6-cyclopropyl-2-[2-methyl-3-[6-[3-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESCc1c(-c2ncnc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)cccc1N1CCc2cc(C3CC3)ccc2C1C=O
InChIInChI=1S/C37H37N5O2/c1-24-30(6-3-7-34(24)42-13-12-28-19-27(26-8-9-26)10-11-31(28)35(42)22-43)36-32-20-33(40-37(32)39-23-38-36)29-5-2-4-25(18-29)21-41-14-16-44-17-15-41/h2-7,10-11,18-20,22-23,26,35H,8-9,12-17,21H2,1H3,(H,38,39,40)
InChIKeyZYYBCDGKVMREGV-UHFFFAOYSA-N
MW583.74 g/mol
LogP6.61
Rot. Bonds7

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

6-cyclopropyl-2-[2-methyl-3-[6-[3-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (PubChem CID 174759059) has the molecular formula C37H37N5O2 and a molecular weight of 583.74 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-methyl-3-[6-[3-(morpholin-4-ylmethyl)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-[3-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
PubChem CID174759059
Molecular FormulaC37H37N5O2
Molecular Weight583.74 g/mol
Exact Mass583.29
IUPAC Name6-cyclopropyl-2-[2-methyl-3-[6-[3-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESCc1c(-c2ncnc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)cccc1N1CCc2cc(C3CC3)ccc2C1C=O
InChIInChI=1S/C37H37N5O2/c1-24-30(6-3-7-34(24)42-13-12-28-19-27(26-8-9-26)10-11-31(28)35(42)22-43)36-32-20-33(40-37(32)39-23-38-36)29-5-2-4-25(18-29)21-41-14-16-44-17-15-41/h2-7,10-11,18-20,22-23,26,35H,8-9,12-17,21H2,1H3,(H,38,39,40)
InChIKeyZYYBCDGKVMREGV-UHFFFAOYSA-N
XLogP6.61
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.74
LogP ≤ 56.61
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-[3-(morpholin-4-ylmethyl)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-[3-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (CID 174759059) is 6-cyclopropyl-2-[2-methyl-3-[6-[3-(morpholin-4-ylmethyl)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-[3-(morpholin-4-ylmethyl)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-[3-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is Cc1c(-c2ncnc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)cccc1N1CCc2cc(C3CC3)ccc2C1C=O.
What is the InChIKey of 6-cyclopropyl-2-[2-methyl-3-[6-[3-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The InChIKey is ZYYBCDGKVMREGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O2/c1-24-30(6-3-7-34(24)42-13-12-28-19-27(26-8-9-26)10-11-31(28)35(42)22-43)36-32-20-33(40-37(32)39-23-38-36)29-5-2-4-25(18-29)21-41-14-16-44-17-15-41/h2-7,10-11,18-20,22-23,26,35H,8-9,12-17,21H2,1H3,(H,38,39,40).
What are the key properties of 6-cyclopropyl-2-[2-methyl-3-[6-[3-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
6-cyclopropyl-2-[2-methyl-3-[6-[3-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde has a molecular weight of 583.74 g/mol, XLogP of 6.61, 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-[3-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is sourced from PubChem (CID 174759059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).