7-(2-amino-3-methanimidoyl-6-methylphenyl)-6-chloro-N-(1-cyclopropylpiperidin-4-yl)-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-amine

C29H36ClFN8 — CID 145314773

IUPAC7-(2-amino-3-methanimidoyl-6-methylphenyl)-6-chloro-N-(1-cyclopropylpiperidin-4-yl)-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-amine
SMILES[H]/N=C/c1ccc(C)c(-c2c(Cl)cc3c(N4CCN[C@H](C)C4)nc(NC4CCN(C5CC5)CC4)nc3c2F)c1N
InChIInChI=1S/C29H36ClFN8/c1-16-3-4-18(14-32)26(33)23(16)24-22(30)13-21-27(25(24)31)36-29(37-28(21)39-12-9-34-17(2)15-39)35-19-7-10-38(11-8-19)20-5-6-20/h3-4,13-14,17,19-20,32,34H,5-12,15,33H2,1-2H3,(H,35,36,37)/b32-14+/t17-/m1/s1
InChIKeyFAJOWPGFGSOUCA-OMYZDDCESA-N
MW551.11 g/mol
LogP4.81
Rot. Bonds6

About 7-(2-amino-3-methanimidoyl-6-methylphenyl)-6-chloro-N-(1-cyclopropylpiperidin-4-yl)-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-amine

7-(2-amino-3-methanimidoyl-6-methylphenyl)-6-chloro-N-(1-cyclopropylpiperidin-4-yl)-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-amine (PubChem CID 145314773) has the molecular formula C29H36ClFN8 and a molecular weight of 551.11 g/mol. Its IUPAC name is 7-(2-amino-3-methanimidoyl-6-methylphenyl)-6-chloro-N-(1-cyclopropylpiperidin-4-yl)-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-amine.

Molecular Properties

Compound Name7-(2-amino-3-methanimidoyl-6-methylphenyl)-6-chloro-N-(1-cyclopropylpiperidin-4-yl)-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-amine
PubChem CID145314773
Molecular FormulaC29H36ClFN8
Molecular Weight551.11 g/mol
Exact Mass550.27
IUPAC Name7-(2-amino-3-methanimidoyl-6-methylphenyl)-6-chloro-N-(1-cyclopropylpiperidin-4-yl)-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-amine
SMILES[H]/N=C/c1ccc(C)c(-c2c(Cl)cc3c(N4CCN[C@H](C)C4)nc(NC4CCN(C5CC5)CC4)nc3c2F)c1N
InChIInChI=1S/C29H36ClFN8/c1-16-3-4-18(14-32)26(33)23(16)24-22(30)13-21-27(25(24)31)36-29(37-28(21)39-12-9-34-17(2)15-39)35-19-7-10-38(11-8-19)20-5-6-20/h3-4,13-14,17,19-20,32,34H,5-12,15,33H2,1-2H3,(H,35,36,37)/b32-14+/t17-/m1/s1
InChIKeyFAJOWPGFGSOUCA-OMYZDDCESA-N
XLogP4.81
TPSA106.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.11
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Aminoisoquinoline, 12b
CID 44473101
Aminoisoquinoline, 13
CID 44473102
6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)quinazolin-4-amine
CID 25178131
6-chloro-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
CID 25178342
6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
CID 25179122
US10543207, Example 65
CID 67457811
US11236068, Example 8
CID 146624818
US11236068, Example 49
CID 146625115
US11453683, Example 127
CID 156124887
US11453683, Example 128
CID 156124888
US11453683, Example 125
CID 156124902
6-chloro-2-cyclohexyl-7-[3-(dimethylamino)propyl]-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 155548665

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-3-methanimidoyl-6-methylphenyl)-6-chloro-N-(1-cyclopropylpiperidin-4-yl)-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-amine?
The IUPAC name of 7-(2-amino-3-methanimidoyl-6-methylphenyl)-6-chloro-N-(1-cyclopropylpiperidin-4-yl)-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-amine (CID 145314773) is 7-(2-amino-3-methanimidoyl-6-methylphenyl)-6-chloro-N-(1-cyclopropylpiperidin-4-yl)-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-amine.
What is the SMILES notation for 7-(2-amino-3-methanimidoyl-6-methylphenyl)-6-chloro-N-(1-cyclopropylpiperidin-4-yl)-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-amine?
The canonical SMILES for 7-(2-amino-3-methanimidoyl-6-methylphenyl)-6-chloro-N-(1-cyclopropylpiperidin-4-yl)-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-amine is [H]/N=C/c1ccc(C)c(-c2c(Cl)cc3c(N4CCN[C@H](C)C4)nc(NC4CCN(C5CC5)CC4)nc3c2F)c1N.
What is the InChIKey of 7-(2-amino-3-methanimidoyl-6-methylphenyl)-6-chloro-N-(1-cyclopropylpiperidin-4-yl)-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-amine?
The InChIKey is FAJOWPGFGSOUCA-OMYZDDCESA-N. The full InChI is InChI=1S/C29H36ClFN8/c1-16-3-4-18(14-32)26(33)23(16)24-22(30)13-21-27(25(24)31)36-29(37-28(21)39-12-9-34-17(2)15-39)35-19-7-10-38(11-8-19)20-5-6-20/h3-4,13-14,17,19-20,32,34H,5-12,15,33H2,1-2H3,(H,35,36,37)/b32-14+/t17-/m1/s1.
What are the key properties of 7-(2-amino-3-methanimidoyl-6-methylphenyl)-6-chloro-N-(1-cyclopropylpiperidin-4-yl)-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-amine?
7-(2-amino-3-methanimidoyl-6-methylphenyl)-6-chloro-N-(1-cyclopropylpiperidin-4-yl)-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-amine has a molecular weight of 551.11 g/mol, XLogP of 4.81, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-amino-3-methanimidoyl-6-methylphenyl)-6-chloro-N-(1-cyclopropylpiperidin-4-yl)-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinazolin-2-amine is sourced from PubChem (CID 145314773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).