N-[4-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

C28H29N5O2 — CID 146881079

IUPACN-[4-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Oc2nc(Cc3ccc(N4CCN(C)CC4)cc3)nc3c2C=CC3)cc1
InChIInChI=1S/C28H29N5O2/c1-3-27(34)29-21-9-13-23(14-10-21)35-28-24-5-4-6-25(24)30-26(31-28)19-20-7-11-22(12-8-20)33-17-15-32(2)16-18-33/h3-5,7-14H,1,6,15-19H2,2H3,(H,29,34)
InChIKeySSWABAPRUQXKEG-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.31
Rot. Bonds7

About N-[4-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

N-[4-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 146881079) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[4-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
PubChem CID146881079
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC NameN-[4-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Oc2nc(Cc3ccc(N4CCN(C)CC4)cc3)nc3c2C=CC3)cc1
InChIInChI=1S/C28H29N5O2/c1-3-27(34)29-21-9-13-23(14-10-21)35-28-24-5-4-6-25(24)30-26(31-28)19-20-7-11-22(12-8-20)33-17-15-32(2)16-18-33/h3-5,7-14H,1,6,15-19H2,2H3,(H,29,34)
InChIKeySSWABAPRUQXKEG-UHFFFAOYSA-N
XLogP4.31
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-[[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]acetamide
CID 157134289
N-[4-[[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;molecular hydrogen
CID 145138813
N-[3-[[3-chloro-6-[4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 155518852
2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 155415521
N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]prop-2-enamide
CID 166406056
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 129144570
N-[4-(4-methoxyphenoxy)phenyl]prop-2-enamide
CID 135290524
N-[2-[[5-[(4-hydroxyphenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 155432598
N-(4-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]acetamide
CID 109009137
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(4-propylphenoxy)methyl]urea
CID 108879544
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110409810
2-hydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 83768240

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 146881079) is N-[4-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Oc2nc(Cc3ccc(N4CCN(C)CC4)cc3)nc3c2C=CC3)cc1.
What is the InChIKey of N-[4-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is SSWABAPRUQXKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-3-27(34)29-21-9-13-23(14-10-21)35-28-24-5-4-6-25(24)30-26(31-28)19-20-7-11-22(12-8-20)33-17-15-32(2)16-18-33/h3-5,7-14H,1,6,15-19H2,2H3,(H,29,34).
What are the key properties of N-[4-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
N-[4-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 467.57 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 146881079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).