N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(4-pent-4-ynylpiperazin-1-yl)methyl]pyrimidin-4-amine

C28H31ClFN5O — CID 51346889

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(4-pent-4-ynylpiperazin-1-yl)methyl]pyrimidin-4-amine
SMILESC#CCCCN1CCN(Cc2c(C)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)CC1
InChIInChI=1S/C28H31ClFN5O/c1-3-4-5-11-34-12-14-35(15-13-34)18-25-21(2)31-20-32-28(25)33-24-9-10-27(26(29)17-24)36-19-22-7-6-8-23(30)16-22/h1,6-10,16-17,20H,4-5,11-15,18-19H2,2H3,(H,31,32,33)
InChIKeyUODDPXBPMSLLMC-UHFFFAOYSA-N
MW508.04 g/mol
LogP5.43
Rot. Bonds10

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(4-pent-4-ynylpiperazin-1-yl)methyl]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(4-pent-4-ynylpiperazin-1-yl)methyl]pyrimidin-4-amine (PubChem CID 51346889) has the molecular formula C28H31ClFN5O and a molecular weight of 508.04 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(4-pent-4-ynylpiperazin-1-yl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(4-pent-4-ynylpiperazin-1-yl)methyl]pyrimidin-4-amine
PubChem CID51346889
Molecular FormulaC28H31ClFN5O
Molecular Weight508.04 g/mol
Exact Mass507.22
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(4-pent-4-ynylpiperazin-1-yl)methyl]pyrimidin-4-amine
SMILESC#CCCCN1CCN(Cc2c(C)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)CC1
InChIInChI=1S/C28H31ClFN5O/c1-3-4-5-11-34-12-14-35(15-13-34)18-25-21(2)31-20-32-28(25)33-24-9-10-27(26(29)17-24)36-19-22-7-6-8-23(30)16-22/h1,6-10,16-17,20H,4-5,11-15,18-19H2,2H3,(H,31,32,33)
InChIKeyUODDPXBPMSLLMC-UHFFFAOYSA-N
XLogP5.43
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.04
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(4-pent-4-ynylpiperazin-1-yl)methyl]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-3-morpholin-4-ylpropoxyiminomethyl]pyrimidin-4-amine
CID 53322690
(Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 51346888
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 24737854
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
CID 44571449
1-[4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]piperazin-1-yl]ethanone
CID 73355586
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-(4-ethylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
CID 58346429
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 127034784
ethyl (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]prop-2-enoate
CID 143305255
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-9-methyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylic acid
CID 59484817
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrrolidin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
CID 58346409
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68887058
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
CID 24782622

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(4-pent-4-ynylpiperazin-1-yl)methyl]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(4-pent-4-ynylpiperazin-1-yl)methyl]pyrimidin-4-amine (CID 51346889) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(4-pent-4-ynylpiperazin-1-yl)methyl]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(4-pent-4-ynylpiperazin-1-yl)methyl]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(4-pent-4-ynylpiperazin-1-yl)methyl]pyrimidin-4-amine is C#CCCCN1CCN(Cc2c(C)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)CC1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(4-pent-4-ynylpiperazin-1-yl)methyl]pyrimidin-4-amine?
The InChIKey is UODDPXBPMSLLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN5O/c1-3-4-5-11-34-12-14-35(15-13-34)18-25-21(2)31-20-32-28(25)33-24-9-10-27(26(29)17-24)36-19-22-7-6-8-23(30)16-22/h1,6-10,16-17,20H,4-5,11-15,18-19H2,2H3,(H,31,32,33).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(4-pent-4-ynylpiperazin-1-yl)methyl]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(4-pent-4-ynylpiperazin-1-yl)methyl]pyrimidin-4-amine has a molecular weight of 508.04 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(4-pent-4-ynylpiperazin-1-yl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 51346889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).