6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-yl-N-[4-(1,3-oxazol-2-yl)phenyl]pyrimidin-4-amine

C31H34N8O3 — CID 121272439

IUPAC6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-yl-N-[4-(1,3-oxazol-2-yl)phenyl]pyrimidin-4-amine
SMILESCn1nc(CCN2CCOCC2)c2ccc(-c3cc(Nc4ccc(-c5ncco5)cc4)nc(N4CCOCC4)n3)cc21
InChIInChI=1S/C31H34N8O3/c1-37-28-20-23(4-7-25(28)26(36-37)8-10-38-11-16-40-17-12-38)27-21-29(35-31(34-27)39-13-18-41-19-14-39)33-24-5-2-22(3-6-24)30-32-9-15-42-30/h2-7,9,15,20-21H,8,10-14,16-19H2,1H3,(H,33,34,35)
InChIKeySRIAAADAQGJCEQ-UHFFFAOYSA-N
MW566.67 g/mol
LogP4.14
Rot. Bonds8

About 6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-yl-N-[4-(1,3-oxazol-2-yl)phenyl]pyrimidin-4-amine

6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-yl-N-[4-(1,3-oxazol-2-yl)phenyl]pyrimidin-4-amine (PubChem CID 121272439) has the molecular formula C31H34N8O3 and a molecular weight of 566.67 g/mol. Its IUPAC name is 6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-yl-N-[4-(1,3-oxazol-2-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-yl-N-[4-(1,3-oxazol-2-yl)phenyl]pyrimidin-4-amine
PubChem CID121272439
Molecular FormulaC31H34N8O3
Molecular Weight566.67 g/mol
Exact Mass566.28
IUPAC Name6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-yl-N-[4-(1,3-oxazol-2-yl)phenyl]pyrimidin-4-amine
SMILESCn1nc(CCN2CCOCC2)c2ccc(-c3cc(Nc4ccc(-c5ncco5)cc4)nc(N4CCOCC4)n3)cc21
InChIInChI=1S/C31H34N8O3/c1-37-28-20-23(4-7-25(28)26(36-37)8-10-38-11-16-40-17-12-38)27-21-29(35-31(34-27)39-13-18-41-19-14-39)33-24-5-2-22(3-6-24)30-32-9-15-42-30/h2-7,9,15,20-21H,8,10-14,16-19H2,1H3,(H,33,34,35)
InChIKeySRIAAADAQGJCEQ-UHFFFAOYSA-N
XLogP4.14
TPSA106.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-yl-N-[4-(1,3-oxazol-2-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-yl-N-[4-(1,3-oxazol-2-yl)phenyl]pyrimidin-4-amine (CID 121272439) is 6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-yl-N-[4-(1,3-oxazol-2-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-yl-N-[4-(1,3-oxazol-2-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-yl-N-[4-(1,3-oxazol-2-yl)phenyl]pyrimidin-4-amine is Cn1nc(CCN2CCOCC2)c2ccc(-c3cc(Nc4ccc(-c5ncco5)cc4)nc(N4CCOCC4)n3)cc21.
What is the InChIKey of 6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-yl-N-[4-(1,3-oxazol-2-yl)phenyl]pyrimidin-4-amine?
The InChIKey is SRIAAADAQGJCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O3/c1-37-28-20-23(4-7-25(28)26(36-37)8-10-38-11-16-40-17-12-38)27-21-29(35-31(34-27)39-13-18-41-19-14-39)33-24-5-2-22(3-6-24)30-32-9-15-42-30/h2-7,9,15,20-21H,8,10-14,16-19H2,1H3,(H,33,34,35).
What are the key properties of 6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-yl-N-[4-(1,3-oxazol-2-yl)phenyl]pyrimidin-4-amine?
6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-yl-N-[4-(1,3-oxazol-2-yl)phenyl]pyrimidin-4-amine has a molecular weight of 566.67 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-yl-N-[4-(1,3-oxazol-2-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 121272439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).