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

C45H41N7O2 — CID 162646427

IUPACN-[3-[4-(4-benzhydryloxyanilino)-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(OC(c5ccccc5)c5ccccc5)cc4)c23)c1
InChIInChI=1S/C45H41N7O2/c1-3-39(53)48-36-16-10-15-34(29-36)40-41-44(46-30-47-45(41)50-42(40)31-17-21-37(22-18-31)52-27-25-51(2)26-28-52)49-35-19-23-38(24-20-35)54-43(32-11-6-4-7-12-32)33-13-8-5-9-14-33/h3-24,29-30,43H,1,25-28H2,2H3,(H,48,53)(H2,46,47,49,50)
InChIKeyHNWMWIVFQFTJOX-UHFFFAOYSA-N
MW711.87 g/mol
LogP9.08
Rot. Bonds11

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

N-[3-[4-(4-benzhydryloxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (PubChem CID 162646427) has the molecular formula C45H41N7O2 and a molecular weight of 711.87 g/mol. Its IUPAC name is N-[3-[4-(4-benzhydryloxyanilino)-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-benzhydryloxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
PubChem CID162646427
Molecular FormulaC45H41N7O2
Molecular Weight711.87 g/mol
Exact Mass711.33
IUPAC NameN-[3-[4-(4-benzhydryloxyanilino)-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(OC(c5ccccc5)c5ccccc5)cc4)c23)c1
InChIInChI=1S/C45H41N7O2/c1-3-39(53)48-36-16-10-15-34(29-36)40-41-44(46-30-47-45(41)50-42(40)31-17-21-37(22-18-31)52-27-25-51(2)26-28-52)49-35-19-23-38(24-20-35)54-43(32-11-6-4-7-12-32)33-13-8-5-9-14-33/h3-24,29-30,43H,1,25-28H2,2H3,(H,48,53)(H2,46,47,49,50)
InChIKeyHNWMWIVFQFTJOX-UHFFFAOYSA-N
XLogP9.08
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.87
LogP ≤ 59.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

CID 139210950
CID 139210950
CID 139210951
CID 139210951
CID 44587530
CID 44587530
CID 122490483
CID 122490483
CID 134551003
CID 134551003
CID 134551056
CID 134551056
CID 134551058
CID 134551058
CID 122235218
CID 122235218
CID 155309053
CID 155309053
CID 145979212
CID 145979212
CID 162656366
CID 162656366
CID 168298798
CID 168298798

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-benzhydryloxyanilino)-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-benzhydryloxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (CID 162646427) is N-[3-[4-(4-benzhydryloxyanilino)-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-benzhydryloxyanilino)-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-benzhydryloxyanilino)-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(OC(c5ccccc5)c5ccccc5)cc4)c23)c1.
What is the InChIKey of N-[3-[4-(4-benzhydryloxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The InChIKey is HNWMWIVFQFTJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N7O2/c1-3-39(53)48-36-16-10-15-34(29-36)40-41-44(46-30-47-45(41)50-42(40)31-17-21-37(22-18-31)52-27-25-51(2)26-28-52)49-35-19-23-38(24-20-35)54-43(32-11-6-4-7-12-32)33-13-8-5-9-14-33/h3-24,29-30,43H,1,25-28H2,2H3,(H,48,53)(H2,46,47,49,50).
What are the key properties of N-[3-[4-(4-benzhydryloxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
N-[3-[4-(4-benzhydryloxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide has a molecular weight of 711.87 g/mol, XLogP of 9.08, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-benzhydryloxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 162646427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).