N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide

C30H36N6O2 — CID 139210951

IUPACN-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(OCC(C)C)c23)c1
InChIInChI=1S/C30H36N6O2/c1-5-25(37)33-23-8-6-7-22(17-23)26-27-29(31-19-32-30(27)38-18-20(2)3)34-28(26)21-9-11-24(12-10-21)36-15-13-35(4)14-16-36/h6-12,17,19-20H,5,13-16,18H2,1-4H3,(H,33,37)(H,31,32,34)
InChIKeyGYFHWHMKICJOJM-UHFFFAOYSA-N
MW512.66 g/mol
LogP5.43
Rot. Bonds8

About N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide

N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide (PubChem CID 139210951) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
PubChem CID139210951
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC NameN-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(OCC(C)C)c23)c1
InChIInChI=1S/C30H36N6O2/c1-5-25(37)33-23-8-6-7-22(17-23)26-27-29(31-19-32-30(27)38-18-20(2)3)34-28(26)21-9-11-24(12-10-21)36-15-13-35(4)14-16-36/h6-12,17,19-20H,5,13-16,18H2,1-4H3,(H,33,37)(H,31,32,34)
InChIKeyGYFHWHMKICJOJM-UHFFFAOYSA-N
XLogP5.43
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide?
The IUPAC name of N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide (CID 139210951) is N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide.
What is the SMILES notation for N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide?
The canonical SMILES for N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide is CCC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(OCC(C)C)c23)c1.
What is the InChIKey of N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide?
The InChIKey is GYFHWHMKICJOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-5-25(37)33-23-8-6-7-22(17-23)26-27-29(31-19-32-30(27)38-18-20(2)3)34-28(26)21-9-11-24(12-10-21)36-15-13-35(4)14-16-36/h6-12,17,19-20H,5,13-16,18H2,1-4H3,(H,33,37)(H,31,32,34).
What are the key properties of N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide?
N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide has a molecular weight of 512.66 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide is sourced from PubChem (CID 139210951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).