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

C28H30N6O2 — CID 71233776

IUPAC[4-(oxan-4-yl)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)N1CCC(C2CCOCC2)CC1
InChIInChI=1S/C28H30N6O2/c35-27(34-13-7-19(8-14-34)20-9-15-36-16-10-20)26-18-21-17-22(4-5-23(21)32-26)31-28-30-12-6-25(33-28)24-3-1-2-11-29-24/h1-6,11-12,17-20,32H,7-10,13-16H2,(H,30,31,33)
InChIKeyWAEAJYRYQFLEON-UHFFFAOYSA-N
MW482.59 g/mol
LogP5.04
Rot. Bonds5

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

[4-(oxan-4-yl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone (PubChem CID 71233776) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is [4-(oxan-4-yl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[4-(oxan-4-yl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
PubChem CID71233776
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name[4-(oxan-4-yl)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)N1CCC(C2CCOCC2)CC1
InChIInChI=1S/C28H30N6O2/c35-27(34-13-7-19(8-14-34)20-9-15-36-16-10-20)26-18-21-17-22(4-5-23(21)32-26)31-28-30-12-6-25(33-28)24-3-1-2-11-29-24/h1-6,11-12,17-20,32H,7-10,13-16H2,(H,30,31,33)
InChIKeyWAEAJYRYQFLEON-UHFFFAOYSA-N
XLogP5.04
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(oxan-4-yl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
The IUPAC name of [4-(oxan-4-yl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone (CID 71233776) is [4-(oxan-4-yl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone.
What is the SMILES notation for [4-(oxan-4-yl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
The canonical SMILES for [4-(oxan-4-yl)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)N1CCC(C2CCOCC2)CC1.
What is the InChIKey of [4-(oxan-4-yl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
The InChIKey is WAEAJYRYQFLEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c35-27(34-13-7-19(8-14-34)20-9-15-36-16-10-20)26-18-21-17-22(4-5-23(21)32-26)31-28-30-12-6-25(33-28)24-3-1-2-11-29-24/h1-6,11-12,17-20,32H,7-10,13-16H2,(H,30,31,33).
What are the key properties of [4-(oxan-4-yl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
[4-(oxan-4-yl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone has a molecular weight of 482.59 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxan-4-yl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone is sourced from PubChem (CID 71233776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).