N-[5-[[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide

C21H19N7O2 — CID 66685711

IUPACN-[5-[[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nccc(-c3ccc(N4CC(O)C4)c(C#N)c3)n2)cn1
InChIInChI=1S/C21H19N7O2/c1-13(29)25-20-5-3-16(10-24-20)26-21-23-7-6-18(27-21)14-2-4-19(15(8-14)9-22)28-11-17(30)12-28/h2-8,10,17,30H,11-12H2,1H3,(H,23,26,27)(H,24,25,29)
InChIKeyULOABNKVPRZZBK-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.29
Rot. Bonds5

About N-[5-[[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide

N-[5-[[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide (PubChem CID 66685711) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-[5-[[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide
PubChem CID66685711
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC NameN-[5-[[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nccc(-c3ccc(N4CC(O)C4)c(C#N)c3)n2)cn1
InChIInChI=1S/C21H19N7O2/c1-13(29)25-20-5-3-16(10-24-20)26-21-23-7-6-18(27-21)14-2-4-19(15(8-14)9-22)28-11-17(30)12-28/h2-8,10,17,30H,11-12H2,1H3,(H,23,26,27)(H,24,25,29)
InChIKeyULOABNKVPRZZBK-UHFFFAOYSA-N
XLogP2.29
TPSA127.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide (CID 66685711) is N-[5-[[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(Nc2nccc(-c3ccc(N4CC(O)C4)c(C#N)c3)n2)cn1.
What is the InChIKey of N-[5-[[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide?
The InChIKey is ULOABNKVPRZZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2/c1-13(29)25-20-5-3-16(10-24-20)26-21-23-7-6-18(27-21)14-2-4-19(15(8-14)9-22)28-11-17(30)12-28/h2-8,10,17,30H,11-12H2,1H3,(H,23,26,27)(H,24,25,29).
What are the key properties of N-[5-[[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide?
N-[5-[[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 401.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]pyrimidin-2-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 66685711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).