(4S)-N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3-yl]methoxy]-1,4-dihydroquinazolin-4-amine

C21H24ClFN4O2 — CID 90742206

IUPAC(4S)-N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3-yl]methoxy]-1,4-dihydroquinazolin-4-amine
SMILESCOc1cc2c(cc1OC[C@H]1CCCNC1)NC=N[C@@H]2Nc1ccc(Cl)cc1F
InChIInChI=1S/C21H24ClFN4O2/c1-28-19-8-15-18(9-20(19)29-11-13-3-2-6-24-10-13)25-12-26-21(15)27-17-5-4-14(22)7-16(17)23/h4-5,7-9,12-13,21,24,27H,2-3,6,10-11H2,1H3,(H,25,26)/t13-,21+/m0/s1
InChIKeyZXQHKEGYOMGNPR-YEJXKQKISA-N
MW418.90 g/mol
LogP4.43
Rot. Bonds6

About (4S)-N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3-yl]methoxy]-1,4-dihydroquinazolin-4-amine

(4S)-N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3-yl]methoxy]-1,4-dihydroquinazolin-4-amine (PubChem CID 90742206) has the molecular formula C21H24ClFN4O2 and a molecular weight of 418.90 g/mol. Its IUPAC name is (4S)-N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3-yl]methoxy]-1,4-dihydroquinazolin-4-amine.

Molecular Properties

Compound Name(4S)-N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3-yl]methoxy]-1,4-dihydroquinazolin-4-amine
PubChem CID90742206
Molecular FormulaC21H24ClFN4O2
Molecular Weight418.90 g/mol
Exact Mass418.16
IUPAC Name(4S)-N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3-yl]methoxy]-1,4-dihydroquinazolin-4-amine
SMILESCOc1cc2c(cc1OC[C@H]1CCCNC1)NC=N[C@@H]2Nc1ccc(Cl)cc1F
InChIInChI=1S/C21H24ClFN4O2/c1-28-19-8-15-18(9-20(19)29-11-13-3-2-6-24-10-13)25-12-26-21(15)27-17-5-4-14(22)7-16(17)23/h4-5,7-9,12-13,21,24,27H,2-3,6,10-11H2,1H3,(H,25,26)/t13-,21+/m0/s1
InChIKeyZXQHKEGYOMGNPR-YEJXKQKISA-N
XLogP4.43
TPSA66.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S)-N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3-yl]methoxy]-1,4-dihydroquinazolin-4-amine with MolForge

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Related Compounds

(3S)-3-[[4-chloro-2-(4-chloro-2-methoxyphenoxy)phenoxy]methyl]piperidine
CID 24774733
(3S)-3-[[4-chloro-2-(2-fluoro-6-methoxyphenoxy)phenoxy]methyl]piperidine
CID 24774735
3-[[4-chloro-2-(2-fluoro-6-methoxyphenoxy)phenoxy]methyl]piperidine
CID 68595995
(3S)-3-[(2,5-dichlorophenoxy)methyl]piperidine
CID 26190671
(E)-but-2-enedioic acid;(3S)-3-[[2-(4-chloro-2-methoxyphenoxy)-4-fluorophenoxy]methyl]piperidine
CID 158543944
3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine
CID 107260647
3-[(5-chloro-3-fluoro-2-methoxyphenyl)methyl]piperidine
CID 117398044
(3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine
CID 86320408
4-methoxy-3-(piperidin-3-ylmethoxy)benzoic acid
CID 117053837
3-[(4-chloro-2,6-dimethylphenoxy)methyl]piperidine
CID 15541141
2-(2-fluoro-6-methoxyphenoxy)-6-methyl-3-(piperidin-3-ylmethoxy)pyridine
CID 68596012
(3R)-3-[(4-fluoro-2-methylphenoxy)methyl]piperidine
CID 92670023

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3-yl]methoxy]-1,4-dihydroquinazolin-4-amine?
The IUPAC name of (4S)-N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3-yl]methoxy]-1,4-dihydroquinazolin-4-amine (CID 90742206) is (4S)-N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3-yl]methoxy]-1,4-dihydroquinazolin-4-amine.
What is the SMILES notation for (4S)-N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3-yl]methoxy]-1,4-dihydroquinazolin-4-amine?
The canonical SMILES for (4S)-N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3-yl]methoxy]-1,4-dihydroquinazolin-4-amine is COc1cc2c(cc1OC[C@H]1CCCNC1)NC=N[C@@H]2Nc1ccc(Cl)cc1F.
What is the InChIKey of (4S)-N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3-yl]methoxy]-1,4-dihydroquinazolin-4-amine?
The InChIKey is ZXQHKEGYOMGNPR-YEJXKQKISA-N. The full InChI is InChI=1S/C21H24ClFN4O2/c1-28-19-8-15-18(9-20(19)29-11-13-3-2-6-24-10-13)25-12-26-21(15)27-17-5-4-14(22)7-16(17)23/h4-5,7-9,12-13,21,24,27H,2-3,6,10-11H2,1H3,(H,25,26)/t13-,21+/m0/s1.
What are the key properties of (4S)-N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3-yl]methoxy]-1,4-dihydroquinazolin-4-amine?
(4S)-N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3-yl]methoxy]-1,4-dihydroquinazolin-4-amine has a molecular weight of 418.90 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3-yl]methoxy]-1,4-dihydroquinazolin-4-amine is sourced from PubChem (CID 90742206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).