[(2S)-2-methylpiperazin-1-yl]-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]methanone

C26H28N6O2 — CID 129295443

IUPAC[(2S)-2-methylpiperazin-1-yl]-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]methanone
SMILESCc1ccnc(-c2cnc(N3CC4(COC4)c4ccc(C(=O)N5CCNC[C@@H]5C)cc43)nc2)c1
InChIInChI=1S/C26H28N6O2/c1-17-5-6-28-22(9-17)20-12-29-25(30-13-20)32-14-26(15-34-16-26)21-4-3-19(10-23(21)32)24(33)31-8-7-27-11-18(31)2/h3-6,9-10,12-13,18,27H,7-8,11,14-16H2,1-2H3/t18-/m0/s1
InChIKeyZCDXGTUZADYBJO-SFHVURJKSA-N
MW456.55 g/mol
LogP2.70
Rot. Bonds3

About [(2S)-2-methylpiperazin-1-yl]-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]methanone

[(2S)-2-methylpiperazin-1-yl]-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]methanone (PubChem CID 129295443) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is [(2S)-2-methylpiperazin-1-yl]-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-methylpiperazin-1-yl]-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]methanone
PubChem CID129295443
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name[(2S)-2-methylpiperazin-1-yl]-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]methanone
SMILESCc1ccnc(-c2cnc(N3CC4(COC4)c4ccc(C(=O)N5CCNC[C@@H]5C)cc43)nc2)c1
InChIInChI=1S/C26H28N6O2/c1-17-5-6-28-22(9-17)20-12-29-25(30-13-20)32-14-26(15-34-16-26)21-4-3-19(10-23(21)32)24(33)31-8-7-27-11-18(31)2/h3-6,9-10,12-13,18,27H,7-8,11,14-16H2,1-2H3/t18-/m0/s1
InChIKeyZCDXGTUZADYBJO-SFHVURJKSA-N
XLogP2.70
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylpiperazin-1-yl]-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]methanone?
The IUPAC name of [(2S)-2-methylpiperazin-1-yl]-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]methanone (CID 129295443) is [(2S)-2-methylpiperazin-1-yl]-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]methanone.
What is the SMILES notation for [(2S)-2-methylpiperazin-1-yl]-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]methanone?
The canonical SMILES for [(2S)-2-methylpiperazin-1-yl]-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]methanone is Cc1ccnc(-c2cnc(N3CC4(COC4)c4ccc(C(=O)N5CCNC[C@@H]5C)cc43)nc2)c1.
What is the InChIKey of [(2S)-2-methylpiperazin-1-yl]-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]methanone?
The InChIKey is ZCDXGTUZADYBJO-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-17-5-6-28-22(9-17)20-12-29-25(30-13-20)32-14-26(15-34-16-26)21-4-3-19(10-23(21)32)24(33)31-8-7-27-11-18(31)2/h3-6,9-10,12-13,18,27H,7-8,11,14-16H2,1-2H3/t18-/m0/s1.
What are the key properties of [(2S)-2-methylpiperazin-1-yl]-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]methanone?
[(2S)-2-methylpiperazin-1-yl]-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]methanone has a molecular weight of 456.55 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylpiperazin-1-yl]-[1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]methanone is sourced from PubChem (CID 129295443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).