N-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide

C30H31FN6O2 — CID 118163015

IUPACN-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C[C@H](C)O)CC5)c(F)c4)nc23)c1
InChIInChI=1S/C30H31FN6O2/c1-3-28(39)33-23-8-4-6-21(16-23)25-9-5-7-22-18-32-30(35-29(22)25)34-24-10-11-27(26(31)17-24)37-14-12-36(13-15-37)19-20(2)38/h3-11,16-18,20,38H,1,12-15,19H2,2H3,(H,33,39)(H,32,34,35)/t20-/m0/s1
InChIKeyRVYJALQXLLCJCE-FQEVSTJZSA-N
MW526.62 g/mol
LogP4.81
Rot. Bonds8

About N-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide

N-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 118163015) has the molecular formula C30H31FN6O2 and a molecular weight of 526.62 g/mol. Its IUPAC name is N-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID118163015
Molecular FormulaC30H31FN6O2
Molecular Weight526.62 g/mol
Exact Mass526.25
IUPAC NameN-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C[C@H](C)O)CC5)c(F)c4)nc23)c1
InChIInChI=1S/C30H31FN6O2/c1-3-28(39)33-23-8-4-6-21(16-23)25-9-5-7-22-18-32-30(35-29(22)25)34-24-10-11-27(26(31)17-24)37-14-12-36(13-15-37)19-20(2)38/h3-11,16-18,20,38H,1,12-15,19H2,2H3,(H,33,39)(H,32,34,35)/t20-/m0/s1
InChIKeyRVYJALQXLLCJCE-FQEVSTJZSA-N
XLogP4.81
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide (CID 118163015) is N-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C[C@H](C)O)CC5)c(F)c4)nc23)c1.
What is the InChIKey of N-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is RVYJALQXLLCJCE-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H31FN6O2/c1-3-28(39)33-23-8-4-6-21(16-23)25-9-5-7-22-18-32-30(35-29(22)25)34-24-10-11-27(26(31)17-24)37-14-12-36(13-15-37)19-20(2)38/h3-11,16-18,20,38H,1,12-15,19H2,2H3,(H,33,39)(H,32,34,35)/t20-/m0/s1.
What are the key properties of N-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
N-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 526.62 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118163015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).