N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine

C24H21N7O2S — CID 166927654

IUPACN-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(N4CCOCC4)nc23)ccc1Oc1ccc2scnc2c1
InChIInChI=1S/C24H21N7O2S/c1-15-10-16(2-4-20(15)33-17-3-5-21-18(11-17)28-14-34-21)29-23-22-19(26-13-27-23)12-25-24(30-22)31-6-8-32-9-7-31/h2-5,10-14H,6-9H2,1H3,(H,26,27,29)
InChIKeyNFJJHCGXHAFAQT-UHFFFAOYSA-N
MW471.55 g/mol
LogP4.71
Rot. Bonds5

About N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine

N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 166927654) has the molecular formula C24H21N7O2S and a molecular weight of 471.55 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine
PubChem CID166927654
Molecular FormulaC24H21N7O2S
Molecular Weight471.55 g/mol
Exact Mass471.15
IUPAC NameN-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(N4CCOCC4)nc23)ccc1Oc1ccc2scnc2c1
InChIInChI=1S/C24H21N7O2S/c1-15-10-16(2-4-20(15)33-17-3-5-21-18(11-17)28-14-34-21)29-23-22-19(26-13-27-23)12-25-24(30-22)31-6-8-32-9-7-31/h2-5,10-14H,6-9H2,1H3,(H,26,27,29)
InChIKeyNFJJHCGXHAFAQT-UHFFFAOYSA-N
XLogP4.71
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine (CID 166927654) is N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(N4CCOCC4)nc23)ccc1Oc1ccc2scnc2c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is NFJJHCGXHAFAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2S/c1-15-10-16(2-4-20(15)33-17-3-5-21-18(11-17)28-14-34-21)29-23-22-19(26-13-27-23)12-25-24(30-22)31-6-8-32-9-7-31/h2-5,10-14H,6-9H2,1H3,(H,26,27,29).
What are the key properties of N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine?
N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 471.55 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 166927654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).