1-cyclopropyl-N-[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]indol-6-amine

C33H38N8O2 — CID 121272154

IUPAC1-cyclopropyl-N-[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]indol-6-amine
SMILESCn1nc(CCN2CCOCC2)c2ccc(-c3cc(Nc4ccc5ccn(C6CC6)c5c4)nc(N4CCOCC4)n3)cc21
InChIInChI=1S/C33H38N8O2/c1-38-31-20-24(3-7-27(31)28(37-38)9-10-39-12-16-42-17-13-39)29-22-32(36-33(35-29)40-14-18-43-19-15-40)34-25-4-2-23-8-11-41(26-5-6-26)30(23)21-25/h2-4,7-8,11,20-22,26H,5-6,9-10,12-19H2,1H3,(H,34,35,36)
InChIKeyBVFKBDHPFAPEGL-UHFFFAOYSA-N
MW578.72 g/mol
LogP4.77
Rot. Bonds8

About 1-cyclopropyl-N-[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]indol-6-amine

1-cyclopropyl-N-[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]indol-6-amine (PubChem CID 121272154) has the molecular formula C33H38N8O2 and a molecular weight of 578.72 g/mol. Its IUPAC name is 1-cyclopropyl-N-[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]indol-6-amine.

Molecular Properties

Compound Name1-cyclopropyl-N-[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]indol-6-amine
PubChem CID121272154
Molecular FormulaC33H38N8O2
Molecular Weight578.72 g/mol
Exact Mass578.31
IUPAC Name1-cyclopropyl-N-[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]indol-6-amine
SMILESCn1nc(CCN2CCOCC2)c2ccc(-c3cc(Nc4ccc5ccn(C6CC6)c5c4)nc(N4CCOCC4)n3)cc21
InChIInChI=1S/C33H38N8O2/c1-38-31-20-24(3-7-27(31)28(37-38)9-10-39-12-16-42-17-13-39)29-22-32(36-33(35-29)40-14-18-43-19-15-40)34-25-4-2-23-8-11-41(26-5-6-26)30(23)21-25/h2-4,7-8,11,20-22,26H,5-6,9-10,12-19H2,1H3,(H,34,35,36)
InChIKeyBVFKBDHPFAPEGL-UHFFFAOYSA-N
XLogP4.77
TPSA85.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.72
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]indol-6-amine?
The IUPAC name of 1-cyclopropyl-N-[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]indol-6-amine (CID 121272154) is 1-cyclopropyl-N-[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]indol-6-amine.
What is the SMILES notation for 1-cyclopropyl-N-[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]indol-6-amine?
The canonical SMILES for 1-cyclopropyl-N-[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]indol-6-amine is Cn1nc(CCN2CCOCC2)c2ccc(-c3cc(Nc4ccc5ccn(C6CC6)c5c4)nc(N4CCOCC4)n3)cc21.
What is the InChIKey of 1-cyclopropyl-N-[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]indol-6-amine?
The InChIKey is BVFKBDHPFAPEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O2/c1-38-31-20-24(3-7-27(31)28(37-38)9-10-39-12-16-42-17-13-39)29-22-32(36-33(35-29)40-14-18-43-19-15-40)34-25-4-2-23-8-11-41(26-5-6-26)30(23)21-25/h2-4,7-8,11,20-22,26H,5-6,9-10,12-19H2,1H3,(H,34,35,36).
What are the key properties of 1-cyclopropyl-N-[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]indol-6-amine?
1-cyclopropyl-N-[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]indol-6-amine has a molecular weight of 578.72 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]indol-6-amine is sourced from PubChem (CID 121272154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).