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

C41H36N8O3 — CID 162645045

IUPACN-[3-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-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(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23)c1
InChIInChI=1S/C41H36N8O3/c1-3-34(50)44-30-8-6-7-28(23-30)35-36-38(45-29-15-11-26(12-16-29)24-49-40(51)32-9-4-5-10-33(32)41(49)52)42-25-43-39(36)46-37(35)27-13-17-31(18-14-27)48-21-19-47(2)20-22-48/h3-18,23,25H,1,19-22,24H2,2H3,(H,44,50)(H2,42,43,45,46)
InChIKeyAQFZJOYINHZVKG-UHFFFAOYSA-N
MW688.79 g/mol
LogP6.71
Rot. Bonds9

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

N-[3-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (PubChem CID 162645045) has the molecular formula C41H36N8O3 and a molecular weight of 688.79 g/mol. Its IUPAC name is N-[3-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-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-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
PubChem CID162645045
Molecular FormulaC41H36N8O3
Molecular Weight688.79 g/mol
Exact Mass688.29
IUPAC NameN-[3-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-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(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23)c1
InChIInChI=1S/C41H36N8O3/c1-3-34(50)44-30-8-6-7-28(23-30)35-36-38(45-29-15-11-26(12-16-29)24-49-40(51)32-9-4-5-10-33(32)41(49)52)42-25-43-39(36)46-37(35)27-13-17-31(18-14-27)48-21-19-47(2)20-22-48/h3-18,23,25H,1,19-22,24H2,2H3,(H,44,50)(H2,42,43,45,46)
InChIKeyAQFZJOYINHZVKG-UHFFFAOYSA-N
XLogP6.71
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.79
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'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]-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-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (CID 162645045) is N-[3-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-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-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-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-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-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(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23)c1.
What is the InChIKey of N-[3-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The InChIKey is AQFZJOYINHZVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N8O3/c1-3-34(50)44-30-8-6-7-28(23-30)35-36-38(45-29-15-11-26(12-16-29)24-49-40(51)32-9-4-5-10-33(32)41(49)52)42-25-43-39(36)46-37(35)27-13-17-31(18-14-27)48-21-19-47(2)20-22-48/h3-18,23,25H,1,19-22,24H2,2H3,(H,44,50)(H2,42,43,45,46).
What are the key properties of N-[3-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
N-[3-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide has a molecular weight of 688.79 g/mol, XLogP of 6.71, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]anilino]-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 162645045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).