N-[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]quinazolin-4-amine

C25H28N6O3S — CID 71142632

IUPACN-[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]quinazolin-4-amine
SMILESCc1cccc2nc([C@H](C)Nc3ncnc4ccccc34)nc(OC3CCN(S(C)(=O)=O)CC3)c12
InChIInChI=1S/C25H28N6O3S/c1-16-7-6-10-21-22(16)25(34-18-11-13-31(14-12-18)35(3,32)33)30-23(29-21)17(2)28-24-19-8-4-5-9-20(19)26-15-27-24/h4-10,15,17-18H,11-14H2,1-3H3,(H,26,27,28)/t17-/m0/s1
InChIKeyXVMDEJVISWQAKN-KRWDZBQOSA-N
MW492.61 g/mol
LogP3.86
Rot. Bonds6

About N-[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]quinazolin-4-amine

N-[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]quinazolin-4-amine (PubChem CID 71142632) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]quinazolin-4-amine
PubChem CID71142632
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC NameN-[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]quinazolin-4-amine
SMILESCc1cccc2nc([C@H](C)Nc3ncnc4ccccc34)nc(OC3CCN(S(C)(=O)=O)CC3)c12
InChIInChI=1S/C25H28N6O3S/c1-16-7-6-10-21-22(16)25(34-18-11-13-31(14-12-18)35(3,32)33)30-23(29-21)17(2)28-24-19-8-4-5-9-20(19)26-15-27-24/h4-10,15,17-18H,11-14H2,1-3H3,(H,26,27,28)/t17-/m0/s1
InChIKeyXVMDEJVISWQAKN-KRWDZBQOSA-N
XLogP3.86
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]quinazolin-4-amine with MolForge

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Related Compounds

4-[[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]amino]quinoline-3-carbonitrile
CID 71142677
3-fluoro-N-[(1S)-1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]quinolin-4-amine
CID 71142666
1-(8-methyl-7H-purin-6-yl)-2-[1-[1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]hydrazine
CID 91608065
N-[1-[8-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[1-[8-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 162263088
3-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethylimino]-3-(1H-pyrrol-2-yl)prop-1-en-1-amine
CID 163613502
2-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine
CID 160565396
4-N-[1-[1-(1-ethylpiperidin-4-yl)oxy-8-methylisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine
CID 138600647
4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine
CID 46701353
N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine
CID 70829286
7-chloro-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-4-amine
CID 24632856
4-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine
CID 90245774
2-(4-methylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine
CID 1090838

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]quinazolin-4-amine?
The IUPAC name of N-[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]quinazolin-4-amine (CID 71142632) is N-[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for N-[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for N-[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]quinazolin-4-amine is Cc1cccc2nc([C@H](C)Nc3ncnc4ccccc34)nc(OC3CCN(S(C)(=O)=O)CC3)c12.
What is the InChIKey of N-[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]quinazolin-4-amine?
The InChIKey is XVMDEJVISWQAKN-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-16-7-6-10-21-22(16)25(34-18-11-13-31(14-12-18)35(3,32)33)30-23(29-21)17(2)28-24-19-8-4-5-9-20(19)26-15-27-24/h4-10,15,17-18H,11-14H2,1-3H3,(H,26,27,28)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]quinazolin-4-amine?
N-[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]quinazolin-4-amine has a molecular weight of 492.61 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 71142632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).