(3-morpholin-4-ylpiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone

C31H32N8O2 — CID 137382248

IUPAC(3-morpholin-4-ylpiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CCCC(N2CCOCC2)C1
InChIInChI=1S/C31H32N8O2/c40-31(39-11-1-2-26(20-39)38-12-14-41-15-13-38)28-16-22-3-4-23(17-27(22)36-28)30-32-10-9-29(37-30)35-25-7-5-21(6-8-25)24-18-33-34-19-24/h3-10,16-19,26,36H,1-2,11-15,20H2,(H,33,34)(H,32,35,37)
InChIKeyGVUZBQHXIFYKJZ-UHFFFAOYSA-N
MW548.65 g/mol
LogP4.70
Rot. Bonds6

About (3-morpholin-4-ylpiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone

(3-morpholin-4-ylpiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone (PubChem CID 137382248) has the molecular formula C31H32N8O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is (3-morpholin-4-ylpiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name(3-morpholin-4-ylpiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
PubChem CID137382248
Molecular FormulaC31H32N8O2
Molecular Weight548.65 g/mol
Exact Mass548.26
IUPAC Name(3-morpholin-4-ylpiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CCCC(N2CCOCC2)C1
InChIInChI=1S/C31H32N8O2/c40-31(39-11-1-2-26(20-39)38-12-14-41-15-13-38)28-16-22-3-4-23(17-27(22)36-28)30-32-10-9-29(37-30)35-25-7-5-21(6-8-25)24-18-33-34-19-24/h3-10,16-19,26,36H,1-2,11-15,20H2,(H,33,34)(H,32,35,37)
InChIKeyGVUZBQHXIFYKJZ-UHFFFAOYSA-N
XLogP4.70
TPSA115.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-morpholin-4-ylpiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The IUPAC name of (3-morpholin-4-ylpiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone (CID 137382248) is (3-morpholin-4-ylpiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone.
What is the SMILES notation for (3-morpholin-4-ylpiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The canonical SMILES for (3-morpholin-4-ylpiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone is O=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CCCC(N2CCOCC2)C1.
What is the InChIKey of (3-morpholin-4-ylpiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The InChIKey is GVUZBQHXIFYKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O2/c40-31(39-11-1-2-26(20-39)38-12-14-41-15-13-38)28-16-22-3-4-23(17-27(22)36-28)30-32-10-9-29(37-30)35-25-7-5-21(6-8-25)24-18-33-34-19-24/h3-10,16-19,26,36H,1-2,11-15,20H2,(H,33,34)(H,32,35,37).
What are the key properties of (3-morpholin-4-ylpiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
(3-morpholin-4-ylpiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone has a molecular weight of 548.65 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-morpholin-4-ylpiperidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone is sourced from PubChem (CID 137382248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).