N-[2-[2-(dimethylamino)ethoxy]-5-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

C34H31N7O4 — CID 162653183

IUPACN-[2-[2-(dimethylamino)ethoxy]-5-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23)ccc1OCCN(C)C
InChIInChI=1S/C34H31N7O4/c1-4-29(42)39-27-17-22(11-14-28(27)45-16-15-40(2)3)26-18-35-31-30(26)32(37-20-36-31)38-23-12-9-21(10-13-23)19-41-33(43)24-7-5-6-8-25(24)34(41)44/h4-14,17-18,20H,1,15-16,19H2,2-3H3,(H,39,42)(H2,35,36,37,38)
InChIKeyIVWHTIHFZVYEIN-UHFFFAOYSA-N
MW601.67 g/mol
LogP5.23
Rot. Bonds11

About N-[2-[2-(dimethylamino)ethoxy]-5-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethoxy]-5-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (PubChem CID 162653183) has the molecular formula C34H31N7O4 and a molecular weight of 601.67 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-5-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethoxy]-5-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
PubChem CID162653183
Molecular FormulaC34H31N7O4
Molecular Weight601.67 g/mol
Exact Mass601.24
IUPAC NameN-[2-[2-(dimethylamino)ethoxy]-5-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23)ccc1OCCN(C)C
InChIInChI=1S/C34H31N7O4/c1-4-29(42)39-27-17-22(11-14-28(27)45-16-15-40(2)3)26-18-35-31-30(26)32(37-20-36-31)38-23-12-9-21(10-13-23)19-41-33(43)24-7-5-6-8-25(24)34(41)44/h4-14,17-18,20H,1,15-16,19H2,2-3H3,(H,39,42)(H2,35,36,37,38)
InChIKeyIVWHTIHFZVYEIN-UHFFFAOYSA-N
XLogP5.23
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-5-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-5-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (CID 162653183) is N-[2-[2-(dimethylamino)ethoxy]-5-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]-5-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-5-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23)ccc1OCCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]-5-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The InChIKey is IVWHTIHFZVYEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N7O4/c1-4-29(42)39-27-17-22(11-14-28(27)45-16-15-40(2)3)26-18-35-31-30(26)32(37-20-36-31)38-23-12-9-21(10-13-23)19-41-33(43)24-7-5-6-8-25(24)34(41)44/h4-14,17-18,20H,1,15-16,19H2,2-3H3,(H,39,42)(H2,35,36,37,38).
What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-5-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethoxy]-5-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide has a molecular weight of 601.67 g/mol, XLogP of 5.23, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethoxy]-5-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 162653183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).