N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine

C31H34N8O2S — CID 59325636

IUPACN-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCn1cc(-c2cc(CN3CCOCC3)cc(Nc3ncc4cc(-c5nccs5)c(OC5CCNCC5)cc4n3)c2)cn1
InChIInChI=1S/C31H34N8O2S/c1-38-20-24(18-35-38)22-12-21(19-39-7-9-40-10-8-39)13-25(14-22)36-31-34-17-23-15-27(30-33-6-11-42-30)29(16-28(23)37-31)41-26-2-4-32-5-3-26/h6,11-18,20,26,32H,2-5,7-10,19H2,1H3,(H,34,36,37)
InChIKeyWJZWAAPVZRDMOT-UHFFFAOYSA-N
MW582.73 g/mol
LogP4.86
Rot. Bonds8

About N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine

N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine (PubChem CID 59325636) has the molecular formula C31H34N8O2S and a molecular weight of 582.73 g/mol. Its IUPAC name is N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine.

Molecular Properties

Compound NameN-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
PubChem CID59325636
Molecular FormulaC31H34N8O2S
Molecular Weight582.73 g/mol
Exact Mass582.25
IUPAC NameN-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCn1cc(-c2cc(CN3CCOCC3)cc(Nc3ncc4cc(-c5nccs5)c(OC5CCNCC5)cc4n3)c2)cn1
InChIInChI=1S/C31H34N8O2S/c1-38-20-24(18-35-38)22-12-21(19-39-7-9-40-10-8-39)13-25(14-22)36-31-34-17-23-15-27(30-33-6-11-42-30)29(16-28(23)37-31)41-26-2-4-32-5-3-26/h6,11-18,20,26,32H,2-5,7-10,19H2,1H3,(H,34,36,37)
InChIKeyWJZWAAPVZRDMOT-UHFFFAOYSA-N
XLogP4.86
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The IUPAC name of N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine (CID 59325636) is N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine.
What is the SMILES notation for N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The canonical SMILES for N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine is Cn1cc(-c2cc(CN3CCOCC3)cc(Nc3ncc4cc(-c5nccs5)c(OC5CCNCC5)cc4n3)c2)cn1.
What is the InChIKey of N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The InChIKey is WJZWAAPVZRDMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O2S/c1-38-20-24(18-35-38)22-12-21(19-39-7-9-40-10-8-39)13-25(14-22)36-31-34-17-23-15-27(30-33-6-11-42-30)29(16-28(23)37-31)41-26-2-4-32-5-3-26/h6,11-18,20,26,32H,2-5,7-10,19H2,1H3,(H,34,36,37).
What are the key properties of N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine has a molecular weight of 582.73 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine is sourced from PubChem (CID 59325636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).