[2-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone

C21H27N5O2 — CID 134177538

IUPAC[2-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone
SMILESCc1ccc([C@H](C)Nc2ncc(C(=O)N3CCC4(CCOCC4)C3)cn2)cn1
InChIInChI=1S/C21H27N5O2/c1-15-3-4-17(11-22-15)16(2)25-20-23-12-18(13-24-20)19(27)26-8-5-21(14-26)6-9-28-10-7-21/h3-4,11-13,16H,5-10,14H2,1-2H3,(H,23,24,25)/t16-/m0/s1
InChIKeyMPLIGJIWAFAPIG-INIZCTEOSA-N
MW381.48 g/mol
LogP3.00
Rot. Bonds4

About [2-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone

[2-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone (PubChem CID 134177538) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [2-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone.

Molecular Properties

Compound Name[2-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone
PubChem CID134177538
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name[2-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone
SMILESCc1ccc([C@H](C)Nc2ncc(C(=O)N3CCC4(CCOCC4)C3)cn2)cn1
InChIInChI=1S/C21H27N5O2/c1-15-3-4-17(11-22-15)16(2)25-20-23-12-18(13-24-20)19(27)26-8-5-21(14-26)6-9-28-10-7-21/h3-4,11-13,16H,5-10,14H2,1-2H3,(H,23,24,25)/t16-/m0/s1
InChIKeyMPLIGJIWAFAPIG-INIZCTEOSA-N
XLogP3.00
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone?
The IUPAC name of [2-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone (CID 134177538) is [2-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone.
What is the SMILES notation for [2-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone?
The canonical SMILES for [2-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone is Cc1ccc([C@H](C)Nc2ncc(C(=O)N3CCC4(CCOCC4)C3)cn2)cn1.
What is the InChIKey of [2-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone?
The InChIKey is MPLIGJIWAFAPIG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15-3-4-17(11-22-15)16(2)25-20-23-12-18(13-24-20)19(27)26-8-5-21(14-26)6-9-28-10-7-21/h3-4,11-13,16H,5-10,14H2,1-2H3,(H,23,24,25)/t16-/m0/s1.
What are the key properties of [2-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone?
[2-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone has a molecular weight of 381.48 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(6-methyl-3-pyridinyl)ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone is sourced from PubChem (CID 134177538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).