N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine;N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;ethane

C47H45N9O4 — CID 142524924

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine;N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;ethane
SMILESCC.CN(C[C@@H]1COc2ccccc2O1)c1nc(-c2cccnc2)nc2ccccc12.CN(C[C@H]1COc2ccccc2O1)c1nc(-c2cccnc2)nc2ncccc12
InChIInChI=1S/C23H20N4O2.C22H19N5O2.C2H6/c1-27(14-17-15-28-20-10-4-5-11-21(20)29-17)23-18-8-2-3-9-19(18)25-22(26-23)16-7-6-12-24-13-16;1-27(13-16-14-28-18-8-2-3-9-19(18)29-16)22-17-7-5-11-24-21(17)25-20(26-22)15-6-4-10-23-12-15;1-2/h2-13,17H,14-15H2,1H3;2-12,16H,13-14H2,1H3;1-2H3/t17-;16-;/m10./s1
InChIKeyCTCROONQWCRUGS-XQVFZCFLSA-N
MW799.94 g/mol
LogP8.36
Rot. Bonds8

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine;N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;ethane

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine;N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;ethane (PubChem CID 142524924) has the molecular formula C47H45N9O4 and a molecular weight of 799.94 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine;N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;ethane.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine;N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;ethane
PubChem CID142524924
Molecular FormulaC47H45N9O4
Molecular Weight799.94 g/mol
Exact Mass799.36
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine;N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;ethane
SMILESCC.CN(C[C@@H]1COc2ccccc2O1)c1nc(-c2cccnc2)nc2ccccc12.CN(C[C@H]1COc2ccccc2O1)c1nc(-c2cccnc2)nc2ncccc12
InChIInChI=1S/C23H20N4O2.C22H19N5O2.C2H6/c1-27(14-17-15-28-20-10-4-5-11-21(20)29-17)23-18-8-2-3-9-19(18)25-22(26-23)16-7-6-12-24-13-16;1-27(13-16-14-28-18-8-2-3-9-19(18)29-16)22-17-7-5-11-24-21(17)25-20(26-22)15-6-4-10-23-12-15;1-2/h2-13,17H,14-15H2,1H3;2-12,16H,13-14H2,1H3;1-2H3/t17-;16-;/m10./s1
InChIKeyCTCROONQWCRUGS-XQVFZCFLSA-N
XLogP8.36
TPSA133.63 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.94
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine;N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;ethane with MolForge

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Related Compounds

4-[4-(4-Methoxyphenyl)piperazin-1-Yl]-2-(Pyridin-2-Yl)quinazoline
CID 58279815
4-Amino-6,7-dimethoxy-2-[4-(2-morpholinopyrimidin-4-yl)piperazino]quinazoline
CID 13869556
4-[4-(5-Benzylpyrimidin-2-yl)piperazin-1-yl]-6,7-bis(2-methoxyethoxy)quinazoline
CID 117620118
6,7-dimethoxy-4-[(3R)-3-(pyridin-4-yloxy)pyrrolidin-1-yl]quinazoline
CID 16102603
6,7-dimethoxy-4-[(3R)-3-(quinolin-6-yloxy)pyrrolidin-1-yl]quinazoline
CID 16102629
6,7-dimethoxy-4-[(3R)-3-(quinolin-7-yloxy)pyrrolidin-1-yl]quinazoline
CID 16102630
2-[4-(2-Methyl-5-pyridin-4-yl-pyrimidin-4-yl)-phenoxymethyl]-quinoline
CID 11495114
4-Aminoquinazoline derivative, 6a
CID 50898518
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 2999577
US10167270, Example 127
CID 124168452
6-Fluoro-4-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]quinazoline
CID 127044078
[1-[5-(2-Methoxy-3-pyridinyl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol
CID 54671054

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine;N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;ethane?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine;N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;ethane (CID 142524924) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine;N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;ethane.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine;N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;ethane?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine;N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;ethane is CC.CN(C[C@@H]1COc2ccccc2O1)c1nc(-c2cccnc2)nc2ccccc12.CN(C[C@H]1COc2ccccc2O1)c1nc(-c2cccnc2)nc2ncccc12.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine;N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;ethane?
The InChIKey is CTCROONQWCRUGS-XQVFZCFLSA-N. The full InChI is InChI=1S/C23H20N4O2.C22H19N5O2.C2H6/c1-27(14-17-15-28-20-10-4-5-11-21(20)29-17)23-18-8-2-3-9-19(18)25-22(26-23)16-7-6-12-24-13-16;1-27(13-16-14-28-18-8-2-3-9-19(18)29-16)22-17-7-5-11-24-21(17)25-20(26-22)15-6-4-10-23-12-15;1-2/h2-13,17H,14-15H2,1H3;2-12,16H,13-14H2,1H3;1-2H3/t17-;16-;/m10./s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine;N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;ethane?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine;N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;ethane has a molecular weight of 799.94 g/mol, XLogP of 8.36, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine;N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;ethane is sourced from PubChem (CID 142524924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).