N-[5-[6-cyano-5-[[(2S,3S)-1-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide

C20H23N7O3 — CID 121279524

IUPACN-[5-[6-cyano-5-[[(2S,3S)-1-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide
SMILESC[C@H](O)[C@H](Nc1cc(-c2cnc(NC(=O)C3CC3)cn2)cnc1C#N)C(=O)N(C)C
InChIInChI=1S/C20H23N7O3/c1-11(28)18(20(30)27(2)3)25-14-6-13(8-22-15(14)7-21)16-9-24-17(10-23-16)26-19(29)12-4-5-12/h6,8-12,18,25,28H,4-5H2,1-3H3,(H,24,26,29)/t11-,18-/m0/s1
InChIKeyPAYLVJUJHKZHQJ-VOJFVSQTSA-N
MW409.45 g/mol
LogP1.01
Rot. Bonds7

About N-[5-[6-cyano-5-[[(2S,3S)-1-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide

N-[5-[6-cyano-5-[[(2S,3S)-1-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide (PubChem CID 121279524) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[5-[6-cyano-5-[[(2S,3S)-1-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[6-cyano-5-[[(2S,3S)-1-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide
PubChem CID121279524
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC NameN-[5-[6-cyano-5-[[(2S,3S)-1-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide
SMILESC[C@H](O)[C@H](Nc1cc(-c2cnc(NC(=O)C3CC3)cn2)cnc1C#N)C(=O)N(C)C
InChIInChI=1S/C20H23N7O3/c1-11(28)18(20(30)27(2)3)25-14-6-13(8-22-15(14)7-21)16-9-24-17(10-23-16)26-19(29)12-4-5-12/h6,8-12,18,25,28H,4-5H2,1-3H3,(H,24,26,29)/t11-,18-/m0/s1
InChIKeyPAYLVJUJHKZHQJ-VOJFVSQTSA-N
XLogP1.01
TPSA144.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-cyano-5-[[(2S,3S)-1-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[6-cyano-5-[[(2S,3S)-1-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide (CID 121279524) is N-[5-[6-cyano-5-[[(2S,3S)-1-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[6-cyano-5-[[(2S,3S)-1-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[6-cyano-5-[[(2S,3S)-1-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide is C[C@H](O)[C@H](Nc1cc(-c2cnc(NC(=O)C3CC3)cn2)cnc1C#N)C(=O)N(C)C.
What is the InChIKey of N-[5-[6-cyano-5-[[(2S,3S)-1-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?
The InChIKey is PAYLVJUJHKZHQJ-VOJFVSQTSA-N. The full InChI is InChI=1S/C20H23N7O3/c1-11(28)18(20(30)27(2)3)25-14-6-13(8-22-15(14)7-21)16-9-24-17(10-23-16)26-19(29)12-4-5-12/h6,8-12,18,25,28H,4-5H2,1-3H3,(H,24,26,29)/t11-,18-/m0/s1.
What are the key properties of N-[5-[6-cyano-5-[[(2S,3S)-1-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?
N-[5-[6-cyano-5-[[(2S,3S)-1-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide has a molecular weight of 409.45 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-cyano-5-[[(2S,3S)-1-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 121279524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).