6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-4-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine

C31H35N9O2 — CID 121272719

IUPAC6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-4-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine
SMILESCn1nc(CCN2CCOCC2)c2c(-c3cc(Nc4ccc(-c5ccn[nH]5)cc4)nc(N4CCOCC4)n3)cccc21
InChIInChI=1S/C31H35N9O2/c1-38-28-4-2-3-24(30(28)26(37-38)10-12-39-13-17-41-18-14-39)27-21-29(35-31(34-27)40-15-19-42-20-16-40)33-23-7-5-22(6-8-23)25-9-11-32-36-25/h2-9,11,21H,10,12-20H2,1H3,(H,32,36)(H,33,34,35)
InChIKeyZEAUAWIMBCLDFT-UHFFFAOYSA-N
MW565.68 g/mol
LogP3.88
Rot. Bonds8

About 6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-4-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine

6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-4-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine (PubChem CID 121272719) has the molecular formula C31H35N9O2 and a molecular weight of 565.68 g/mol. Its IUPAC name is 6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-4-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-4-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine
PubChem CID121272719
Molecular FormulaC31H35N9O2
Molecular Weight565.68 g/mol
Exact Mass565.29
IUPAC Name6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-4-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine
SMILESCn1nc(CCN2CCOCC2)c2c(-c3cc(Nc4ccc(-c5ccn[nH]5)cc4)nc(N4CCOCC4)n3)cccc21
InChIInChI=1S/C31H35N9O2/c1-38-28-4-2-3-24(30(28)26(37-38)10-12-39-13-17-41-18-14-39)27-21-29(35-31(34-27)40-15-19-42-20-16-40)33-23-7-5-22(6-8-23)25-9-11-32-36-25/h2-9,11,21H,10,12-20H2,1H3,(H,32,36)(H,33,34,35)
InChIKeyZEAUAWIMBCLDFT-UHFFFAOYSA-N
XLogP3.88
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.68
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-4-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-4-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine (CID 121272719) is 6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-4-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-4-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-4-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine is Cn1nc(CCN2CCOCC2)c2c(-c3cc(Nc4ccc(-c5ccn[nH]5)cc4)nc(N4CCOCC4)n3)cccc21.
What is the InChIKey of 6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-4-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine?
The InChIKey is ZEAUAWIMBCLDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O2/c1-38-28-4-2-3-24(30(28)26(37-38)10-12-39-13-17-41-18-14-39)27-21-29(35-31(34-27)40-15-19-42-20-16-40)33-23-7-5-22(6-8-23)25-9-11-32-36-25/h2-9,11,21H,10,12-20H2,1H3,(H,32,36)(H,33,34,35).
What are the key properties of 6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-4-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine?
6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-4-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine has a molecular weight of 565.68 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-4-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 121272719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).