N-(3-chloro-4-fluorophenyl)-6-[(E)-5-morpholin-4-ylpent-1-enyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine

C22H23ClFN5O3S — CID 18176148

IUPACN-(3-chloro-4-fluorophenyl)-6-[(E)-5-morpholin-4-ylpent-1-enyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine
SMILESO=S(=O)(/C=C/CCCN1CCOCC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C22H23ClFN5O3S/c23-18-12-16(4-5-19(18)24)28-22-17-13-21(25-14-20(17)26-15-27-22)33(30,31)11-3-1-2-6-29-7-9-32-10-8-29/h3-5,11-15H,1-2,6-10H2,(H,26,27,28)/b11-3+
InChIKeyUBUMKKKPNWAARS-QDEBKDIKSA-N
MW491.98 g/mol
LogP3.96
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-6-[(E)-5-morpholin-4-ylpent-1-enyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine

N-(3-chloro-4-fluorophenyl)-6-[(E)-5-morpholin-4-ylpent-1-enyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine (PubChem CID 18176148) has the molecular formula C22H23ClFN5O3S and a molecular weight of 491.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[(E)-5-morpholin-4-ylpent-1-enyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-[(E)-5-morpholin-4-ylpent-1-enyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine
PubChem CID18176148
Molecular FormulaC22H23ClFN5O3S
Molecular Weight491.98 g/mol
Exact Mass491.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-[(E)-5-morpholin-4-ylpent-1-enyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine
SMILESO=S(=O)(/C=C/CCCN1CCOCC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C22H23ClFN5O3S/c23-18-12-16(4-5-19(18)24)28-22-17-13-21(25-14-20(17)26-15-27-22)33(30,31)11-3-1-2-6-29-7-9-32-10-8-29/h3-5,11-15H,1-2,6-10H2,(H,26,27,28)/b11-3+
InChIKeyUBUMKKKPNWAARS-QDEBKDIKSA-N
XLogP3.96
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
CID 57118656
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine
CID 174485764
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
N-(3-chloro-4-fluorophenyl)-6-fluoro-7-(4-morpholin-4-ylbutyl)pyrido[3,2-d]pyrimidin-4-amine
CID 10812706
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
CID 54292327
N-(3-chloro-4-fluorophenyl)-6-[5-(2-morpholin-4-ylethylsulfonylmethyl)-3-pyridinyl]quinazolin-4-amine
CID 148597163
N-[4-(3-chloro-4-fluoroanilino)-7-(4-morpholin-4-ylbut-1-ynyl)quinazolin-6-yl]methanesulfonamide
CID 58998213
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
(E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 71555230
N-(3-chloro-4-fluorophenyl)-7-ethyl-6-(4-piperazin-1-ylbutyl)quinazolin-4-amine
CID 167034840

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[(E)-5-morpholin-4-ylpent-1-enyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[(E)-5-morpholin-4-ylpent-1-enyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine (CID 18176148) is N-(3-chloro-4-fluorophenyl)-6-[(E)-5-morpholin-4-ylpent-1-enyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-[(E)-5-morpholin-4-ylpent-1-enyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[(E)-5-morpholin-4-ylpent-1-enyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine is O=S(=O)(/C=C/CCCN1CCOCC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-[(E)-5-morpholin-4-ylpent-1-enyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is UBUMKKKPNWAARS-QDEBKDIKSA-N. The full InChI is InChI=1S/C22H23ClFN5O3S/c23-18-12-16(4-5-19(18)24)28-22-17-13-21(25-14-20(17)26-15-27-22)33(30,31)11-3-1-2-6-29-7-9-32-10-8-29/h3-5,11-15H,1-2,6-10H2,(H,26,27,28)/b11-3+.
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-[(E)-5-morpholin-4-ylpent-1-enyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-[(E)-5-morpholin-4-ylpent-1-enyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 491.98 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-[(E)-5-morpholin-4-ylpent-1-enyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 18176148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).