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

C30H22N6O3 — CID 162672776

IUPACN-[3-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23)c1
InChIInChI=1S/C30H22N6O3/c1-2-25(37)34-21-7-5-6-19(14-21)24-15-31-27-26(24)28(33-17-32-27)35-20-12-10-18(11-13-20)16-36-29(38)22-8-3-4-9-23(22)30(36)39/h2-15,17H,1,16H2,(H,34,37)(H2,31,32,33,35)
InChIKeyCBHNKMDPARMMCD-UHFFFAOYSA-N
MW514.55 g/mol
LogP5.29
Rot. Bonds7

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

N-[3-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (PubChem CID 162672776) has the molecular formula C30H22N6O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is N-[3-[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-[3-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
PubChem CID162672776
Molecular FormulaC30H22N6O3
Molecular Weight514.55 g/mol
Exact Mass514.18
IUPAC NameN-[3-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23)c1
InChIInChI=1S/C30H22N6O3/c1-2-25(37)34-21-7-5-6-19(14-21)24-15-31-27-26(24)28(33-17-32-27)35-20-12-10-18(11-13-20)16-36-29(38)22-8-3-4-9-23(22)30(36)39/h2-15,17H,1,16H2,(H,34,37)(H2,31,32,33,35)
InChIKeyCBHNKMDPARMMCD-UHFFFAOYSA-N
XLogP5.29
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-[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-[3-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (CID 162672776) is N-[3-[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-[3-[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-[3-[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)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23)c1.
What is the InChIKey of N-[3-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The InChIKey is CBHNKMDPARMMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N6O3/c1-2-25(37)34-21-7-5-6-19(14-21)24-15-31-27-26(24)28(33-17-32-27)35-20-12-10-18(11-13-20)16-36-29(38)22-8-3-4-9-23(22)30(36)39/h2-15,17H,1,16H2,(H,34,37)(H2,31,32,33,35).
What are the key properties of N-[3-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
N-[3-[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 514.55 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[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 162672776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).