[3-(morpholin-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone

C28H31N7O2 — CID 71233697

IUPAC[3-(morpholin-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCCC(CN2CCOCC2)C1
InChIInChI=1S/C28H31N7O2/c36-27(35-11-3-4-20(19-35)18-34-12-14-37-15-13-34)26-17-21-16-22(6-7-23(21)32-26)31-28-30-10-8-25(33-28)24-5-1-2-9-29-24/h1-2,5-10,16-17,20,32H,3-4,11-15,18-19H2,(H,30,31,33)
InChIKeyFTMZTQOKVNBJTI-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.95
Rot. Bonds6

About [3-(morpholin-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone

[3-(morpholin-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone (PubChem CID 71233697) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is [3-(morpholin-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[3-(morpholin-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
PubChem CID71233697
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name[3-(morpholin-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCCC(CN2CCOCC2)C1
InChIInChI=1S/C28H31N7O2/c36-27(35-11-3-4-20(19-35)18-34-12-14-37-15-13-34)26-17-21-16-22(6-7-23(21)32-26)31-28-30-10-8-25(33-28)24-5-1-2-9-29-24/h1-2,5-10,16-17,20,32H,3-4,11-15,18-19H2,(H,30,31,33)
InChIKeyFTMZTQOKVNBJTI-UHFFFAOYSA-N
XLogP3.95
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(morpholin-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
The IUPAC name of [3-(morpholin-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone (CID 71233697) is [3-(morpholin-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone.
What is the SMILES notation for [3-(morpholin-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
The canonical SMILES for [3-(morpholin-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone is O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCCC(CN2CCOCC2)C1.
What is the InChIKey of [3-(morpholin-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
The InChIKey is FTMZTQOKVNBJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c36-27(35-11-3-4-20(19-35)18-34-12-14-37-15-13-34)26-17-21-16-22(6-7-23(21)32-26)31-28-30-10-8-25(33-28)24-5-1-2-9-29-24/h1-2,5-10,16-17,20,32H,3-4,11-15,18-19H2,(H,30,31,33).
What are the key properties of [3-(morpholin-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
[3-(morpholin-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone has a molecular weight of 497.60 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(morpholin-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone is sourced from PubChem (CID 71233697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).