[6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone

C29H32FN9O2 — CID 166629456

IUPAC[6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5ncc(N6CCOCC6)nc5c4)n3)nc2)CC1
InChIInChI=1S/C29H32FN9O2/c1-19(2)37-7-9-39(10-8-37)28(40)21-4-6-25(32-16-21)35-29-33-17-22(30)27(36-29)20-3-5-23-24(15-20)34-26(18-31-23)38-11-13-41-14-12-38/h3-6,15-19H,7-14H2,1-2H3,(H,32,33,35,36)
InChIKeyUNZMEFDCYCSOSI-UHFFFAOYSA-N
MW557.63 g/mol
LogP3.37
Rot. Bonds6

About [6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone

[6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 166629456) has the molecular formula C29H32FN9O2 and a molecular weight of 557.63 g/mol. Its IUPAC name is [6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID166629456
Molecular FormulaC29H32FN9O2
Molecular Weight557.63 g/mol
Exact Mass557.27
IUPAC Name[6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5ncc(N6CCOCC6)nc5c4)n3)nc2)CC1
InChIInChI=1S/C29H32FN9O2/c1-19(2)37-7-9-39(10-8-37)28(40)21-4-6-25(32-16-21)35-29-33-17-22(30)27(36-29)20-3-5-23-24(15-20)34-26(18-31-23)38-11-13-41-14-12-38/h3-6,15-19H,7-14H2,1-2H3,(H,32,33,35,36)
InChIKeyUNZMEFDCYCSOSI-UHFFFAOYSA-N
XLogP3.37
TPSA112.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 166629456) is [6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5ncc(N6CCOCC6)nc5c4)n3)nc2)CC1.
What is the InChIKey of [6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is UNZMEFDCYCSOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN9O2/c1-19(2)37-7-9-39(10-8-37)28(40)21-4-6-25(32-16-21)35-29-33-17-22(30)27(36-29)20-3-5-23-24(15-20)34-26(18-31-23)38-11-13-41-14-12-38/h3-6,15-19H,7-14H2,1-2H3,(H,32,33,35,36).
What are the key properties of [6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 557.63 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 166629456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).