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

C31H35N9O2 — CID 121272190

IUPAC6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine
SMILESCn1nc(CCN2CCOCC2)c2ccc(-c3cc(Nc4ccc(-c5ccn[nH]5)cc4)nc(N4CCOCC4)n3)cc21
InChIInChI=1S/C31H35N9O2/c1-38-29-20-23(4-7-25(29)27(37-38)9-11-39-12-16-41-17-13-39)28-21-30(35-31(34-28)40-14-18-42-19-15-40)33-24-5-2-22(3-6-24)26-8-10-32-36-26/h2-8,10,20-21H,9,11-19H2,1H3,(H,32,36)(H,33,34,35)
InChIKeyUSIBJTKGQUAVII-UHFFFAOYSA-N
MW565.68 g/mol
LogP3.88
Rot. Bonds8

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

6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine (PubChem CID 121272190) 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-6-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-6-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine
PubChem CID121272190
Molecular FormulaC31H35N9O2
Molecular Weight565.68 g/mol
Exact Mass565.29
IUPAC Name6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine
SMILESCn1nc(CCN2CCOCC2)c2ccc(-c3cc(Nc4ccc(-c5ccn[nH]5)cc4)nc(N4CCOCC4)n3)cc21
InChIInChI=1S/C31H35N9O2/c1-38-29-20-23(4-7-25(29)27(37-38)9-11-39-12-16-41-17-13-39)28-21-30(35-31(34-28)40-14-18-42-19-15-40)33-24-5-2-22(3-6-24)26-8-10-32-36-26/h2-8,10,20-21H,9,11-19H2,1H3,(H,32,36)(H,33,34,35)
InChIKeyUSIBJTKGQUAVII-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-6-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-6-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine (CID 121272190) is 6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-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-6-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-6-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine is Cn1nc(CCN2CCOCC2)c2ccc(-c3cc(Nc4ccc(-c5ccn[nH]5)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-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine?
The InChIKey is USIBJTKGQUAVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O2/c1-38-29-20-23(4-7-25(29)27(37-38)9-11-39-12-16-41-17-13-39)28-21-30(35-31(34-28)40-14-18-42-19-15-40)33-24-5-2-22(3-6-24)26-8-10-32-36-26/h2-8,10,20-21H,9,11-19H2,1H3,(H,32,36)(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-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine?
6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-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-6-yl]-2-morpholin-4-yl-N-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 121272190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).