[4-(morpholine-4-carbonyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone

C28H29N7O3 — CID 161499880

IUPAC[4-(morpholine-4-carbonyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2cc(Cc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C28H29N7O3/c36-27(33-9-11-34(12-10-33)28(37)35-13-15-38-16-14-35)25-19-21-17-20(4-5-22(21)31-25)18-26-30-8-6-24(32-26)23-3-1-2-7-29-23/h1-8,17,19,31H,9-16,18H2
InChIKeyWGRSLYPUUVOWRU-UHFFFAOYSA-N
MW511.59 g/mol
LogP2.82
Rot. Bonds4

About [4-(morpholine-4-carbonyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone

[4-(morpholine-4-carbonyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone (PubChem CID 161499880) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is [4-(morpholine-4-carbonyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[4-(morpholine-4-carbonyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone
PubChem CID161499880
Molecular FormulaC28H29N7O3
Molecular Weight511.59 g/mol
Exact Mass511.23
IUPAC Name[4-(morpholine-4-carbonyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2cc(Cc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C28H29N7O3/c36-27(33-9-11-34(12-10-33)28(37)35-13-15-38-16-14-35)25-19-21-17-20(4-5-22(21)31-25)18-26-30-8-6-24(32-26)23-3-1-2-7-29-23/h1-8,17,19,31H,9-16,18H2
InChIKeyWGRSLYPUUVOWRU-UHFFFAOYSA-N
XLogP2.82
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(morpholine-4-carbonyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone?
The IUPAC name of [4-(morpholine-4-carbonyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone (CID 161499880) is [4-(morpholine-4-carbonyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone.
What is the SMILES notation for [4-(morpholine-4-carbonyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone?
The canonical SMILES for [4-(morpholine-4-carbonyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone is O=C(c1cc2cc(Cc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN(C(=O)N2CCOCC2)CC1.
What is the InChIKey of [4-(morpholine-4-carbonyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone?
The InChIKey is WGRSLYPUUVOWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c36-27(33-9-11-34(12-10-33)28(37)35-13-15-38-16-14-35)25-19-21-17-20(4-5-22(21)31-25)18-26-30-8-6-24(32-26)23-3-1-2-7-29-23/h1-8,17,19,31H,9-16,18H2.
What are the key properties of [4-(morpholine-4-carbonyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone?
[4-(morpholine-4-carbonyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone has a molecular weight of 511.59 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(morpholine-4-carbonyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]-1H-indol-2-yl]methanone is sourced from PubChem (CID 161499880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).