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

C28H30N6O2 — CID 162646814

IUPACN-[3-[4-ethoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(OCC)c23)c1
InChIInChI=1S/C28H30N6O2/c1-4-23(35)31-21-8-6-7-20(17-21)24-25-27(29-18-30-28(25)36-5-2)32-26(24)19-9-11-22(12-10-19)34-15-13-33(3)14-16-34/h4,6-12,17-18H,1,5,13-16H2,2-3H3,(H,31,35)(H,29,30,32)
InChIKeyRGKMUWLBUIKZDZ-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.57
Rot. Bonds7

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

N-[3-[4-ethoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (PubChem CID 162646814) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is N-[3-[4-ethoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-ethoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
PubChem CID162646814
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC NameN-[3-[4-ethoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(OCC)c23)c1
InChIInChI=1S/C28H30N6O2/c1-4-23(35)31-21-8-6-7-20(17-21)24-25-27(29-18-30-28(25)36-5-2)32-26(24)19-9-11-22(12-10-19)34-15-13-33(3)14-16-34/h4,6-12,17-18H,1,5,13-16H2,2-3H3,(H,31,35)(H,29,30,32)
InChIKeyRGKMUWLBUIKZDZ-UHFFFAOYSA-N
XLogP4.57
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-ethoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-ethoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (CID 162646814) is N-[3-[4-ethoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-ethoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-ethoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(OCC)c23)c1.
What is the InChIKey of N-[3-[4-ethoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The InChIKey is RGKMUWLBUIKZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-4-23(35)31-21-8-6-7-20(17-21)24-25-27(29-18-30-28(25)36-5-2)32-26(24)19-9-11-22(12-10-19)34-15-13-33(3)14-16-34/h4,6-12,17-18H,1,5,13-16H2,2-3H3,(H,31,35)(H,29,30,32).
What are the key properties of N-[3-[4-ethoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
N-[3-[4-ethoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide has a molecular weight of 482.59 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-ethoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 162646814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).