[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone

C18H23N7O3 — CID 139580361

IUPAC[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cnccn2)nc1)N1C[C@H](O)[C@@H](N2CCOCC2)C1
InChIInChI=1S/C18H23N7O3/c26-16-12-25(11-15(16)24-3-5-28-6-4-24)17(27)13-7-21-18(22-8-13)23-10-14-9-19-1-2-20-14/h1-2,7-9,15-16,26H,3-6,10-12H2,(H,21,22,23)/t15-,16-/m0/s1
InChIKeySPQPQDFTULADGA-HOTGVXAUSA-N
MW385.43 g/mol
LogP-0.60
Rot. Bonds5

About [(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone

[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone (PubChem CID 139580361) has the molecular formula C18H23N7O3 and a molecular weight of 385.43 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone
PubChem CID139580361
Molecular FormulaC18H23N7O3
Molecular Weight385.43 g/mol
Exact Mass385.19
IUPAC Name[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cnccn2)nc1)N1C[C@H](O)[C@@H](N2CCOCC2)C1
InChIInChI=1S/C18H23N7O3/c26-16-12-25(11-15(16)24-3-5-28-6-4-24)17(27)13-7-21-18(22-8-13)23-10-14-9-19-1-2-20-14/h1-2,7-9,15-16,26H,3-6,10-12H2,(H,21,22,23)/t15-,16-/m0/s1
InChIKeySPQPQDFTULADGA-HOTGVXAUSA-N
XLogP-0.60
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone (CID 139580361) is [(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone is O=C(c1cnc(NCc2cnccn2)nc1)N1C[C@H](O)[C@@H](N2CCOCC2)C1.
What is the InChIKey of [(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone?
The InChIKey is SPQPQDFTULADGA-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H23N7O3/c26-16-12-25(11-15(16)24-3-5-28-6-4-24)17(27)13-7-21-18(22-8-13)23-10-14-9-19-1-2-20-14/h1-2,7-9,15-16,26H,3-6,10-12H2,(H,21,22,23)/t15-,16-/m0/s1.
What are the key properties of [(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone?
[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone has a molecular weight of 385.43 g/mol, XLogP of -0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 139580361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).