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

C27H25N7O2 — CID 137381932

IUPAC(3-methylmorpholin-4-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESCC1COCCN1C(=O)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1
InChIInChI=1S/C27H25N7O2/c1-17-16-36-11-10-34(17)27(35)24-12-19-2-3-20(13-23(19)32-24)26-28-9-8-25(33-26)31-22-6-4-18(5-7-22)21-14-29-30-15-21/h2-9,12-15,17,32H,10-11,16H2,1H3,(H,29,30)(H,28,31,33)
InChIKeyLWFWDFKYYRLVRW-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.62
Rot. Bonds5

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

(3-methylmorpholin-4-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone (PubChem CID 137381932) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is (3-methylmorpholin-4-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name(3-methylmorpholin-4-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
PubChem CID137381932
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name(3-methylmorpholin-4-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESCC1COCCN1C(=O)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1
InChIInChI=1S/C27H25N7O2/c1-17-16-36-11-10-34(17)27(35)24-12-19-2-3-20(13-23(19)32-24)26-28-9-8-25(33-26)31-22-6-4-18(5-7-22)21-14-29-30-15-21/h2-9,12-15,17,32H,10-11,16H2,1H3,(H,29,30)(H,28,31,33)
InChIKeyLWFWDFKYYRLVRW-UHFFFAOYSA-N
XLogP4.62
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methylmorpholin-4-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The IUPAC name of (3-methylmorpholin-4-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone (CID 137381932) is (3-methylmorpholin-4-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone.
What is the SMILES notation for (3-methylmorpholin-4-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The canonical SMILES for (3-methylmorpholin-4-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone is CC1COCCN1C(=O)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1.
What is the InChIKey of (3-methylmorpholin-4-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The InChIKey is LWFWDFKYYRLVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2/c1-17-16-36-11-10-34(17)27(35)24-12-19-2-3-20(13-23(19)32-24)26-28-9-8-25(33-26)31-22-6-4-18(5-7-22)21-14-29-30-15-21/h2-9,12-15,17,32H,10-11,16H2,1H3,(H,29,30)(H,28,31,33).
What are the key properties of (3-methylmorpholin-4-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
(3-methylmorpholin-4-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone has a molecular weight of 479.54 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylmorpholin-4-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone is sourced from PubChem (CID 137381932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).