(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone

C20H27N7O — CID 139580351

IUPAC(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone
SMILESCCN1CCC2(CCN(C(=O)c3cnc(N[C@@H](C)c4cnccn4)nc3)C2)C1
InChIInChI=1S/C20H27N7O/c1-3-26-8-4-20(13-26)5-9-27(14-20)18(28)16-10-23-19(24-11-16)25-15(2)17-12-21-6-7-22-17/h6-7,10-12,15H,3-5,8-9,13-14H2,1-2H3,(H,23,24,25)/t15-,20?/m0/s1
InChIKeyMGILBDWUUUWHCH-OOJLDXBWSA-N
MW381.48 g/mol
LogP2.00
Rot. Bonds5

About (7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone

(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone (PubChem CID 139580351) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is (7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone
PubChem CID139580351
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC Name(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone
SMILESCCN1CCC2(CCN(C(=O)c3cnc(N[C@@H](C)c4cnccn4)nc3)C2)C1
InChIInChI=1S/C20H27N7O/c1-3-26-8-4-20(13-26)5-9-27(14-20)18(28)16-10-23-19(24-11-16)25-15(2)17-12-21-6-7-22-17/h6-7,10-12,15H,3-5,8-9,13-14H2,1-2H3,(H,23,24,25)/t15-,20?/m0/s1
InChIKeyMGILBDWUUUWHCH-OOJLDXBWSA-N
XLogP2.00
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone?
The IUPAC name of (7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone (CID 139580351) is (7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for (7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone?
The canonical SMILES for (7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone is CCN1CCC2(CCN(C(=O)c3cnc(N[C@@H](C)c4cnccn4)nc3)C2)C1.
What is the InChIKey of (7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone?
The InChIKey is MGILBDWUUUWHCH-OOJLDXBWSA-N. The full InChI is InChI=1S/C20H27N7O/c1-3-26-8-4-20(13-26)5-9-27(14-20)18(28)16-10-23-19(24-11-16)25-15(2)17-12-21-6-7-22-17/h6-7,10-12,15H,3-5,8-9,13-14H2,1-2H3,(H,23,24,25)/t15-,20?/m0/s1.
What are the key properties of (7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone?
(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 381.48 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 139580351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).