(2S)-2-[[(1S,3R)-3-ethoxyspiro[3.5]nonan-1-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C22H35N5O2 — CID 99799998

IUPAC(2S)-2-[[(1S,3R)-3-ethoxyspiro[3.5]nonan-1-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCCO[C@@H]1C[C@H](N[C@@H](C)C(=O)N2CCN(c3ncccn3)CC2)C12CCCCC2
InChIInChI=1S/C22H35N5O2/c1-3-29-19-16-18(22(19)8-5-4-6-9-22)25-17(2)20(28)26-12-14-27(15-13-26)21-23-10-7-11-24-21/h7,10-11,17-19,25H,3-6,8-9,12-16H2,1-2H3/t17-,18-,19+/m0/s1
InChIKeyUHSAGZRJQGGJMZ-GBESFXJTSA-N
MW401.56 g/mol
LogP2.23
Rot. Bonds6

About (2S)-2-[[(1S,3R)-3-ethoxyspiro[3.5]nonan-1-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

(2S)-2-[[(1S,3R)-3-ethoxyspiro[3.5]nonan-1-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 99799998) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is (2S)-2-[[(1S,3R)-3-ethoxyspiro[3.5]nonan-1-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[(1S,3R)-3-ethoxyspiro[3.5]nonan-1-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID99799998
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name(2S)-2-[[(1S,3R)-3-ethoxyspiro[3.5]nonan-1-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCCO[C@@H]1C[C@H](N[C@@H](C)C(=O)N2CCN(c3ncccn3)CC2)C12CCCCC2
InChIInChI=1S/C22H35N5O2/c1-3-29-19-16-18(22(19)8-5-4-6-9-22)25-17(2)20(28)26-12-14-27(15-13-26)21-23-10-7-11-24-21/h7,10-11,17-19,25H,3-6,8-9,12-16H2,1-2H3/t17-,18-,19+/m0/s1
InChIKeyUHSAGZRJQGGJMZ-GBESFXJTSA-N
XLogP2.23
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,3R)-3-ethoxyspiro[3.5]nonan-1-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-[[(1S,3R)-3-ethoxyspiro[3.5]nonan-1-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 99799998) is (2S)-2-[[(1S,3R)-3-ethoxyspiro[3.5]nonan-1-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[[(1S,3R)-3-ethoxyspiro[3.5]nonan-1-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-[[(1S,3R)-3-ethoxyspiro[3.5]nonan-1-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is CCO[C@@H]1C[C@H](N[C@@H](C)C(=O)N2CCN(c3ncccn3)CC2)C12CCCCC2.
What is the InChIKey of (2S)-2-[[(1S,3R)-3-ethoxyspiro[3.5]nonan-1-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is UHSAGZRJQGGJMZ-GBESFXJTSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-3-29-19-16-18(22(19)8-5-4-6-9-22)25-17(2)20(28)26-12-14-27(15-13-26)21-23-10-7-11-24-21/h7,10-11,17-19,25H,3-6,8-9,12-16H2,1-2H3/t17-,18-,19+/m0/s1.
What are the key properties of (2S)-2-[[(1S,3R)-3-ethoxyspiro[3.5]nonan-1-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
(2S)-2-[[(1S,3R)-3-ethoxyspiro[3.5]nonan-1-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 401.56 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S,3R)-3-ethoxyspiro[3.5]nonan-1-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 99799998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).