[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone

C29H34FN9O — CID 166626343

IUPAC[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(C)C)CC5)cn4)ncc3F)cc2n1
InChIInChI=1S/C29H34FN9O/c1-5-37(6-2)26-18-31-23-9-7-20(15-24(23)34-26)27-22(30)17-33-29(36-27)35-25-10-8-21(16-32-25)28(40)39-13-11-38(12-14-39)19(3)4/h7-10,15-19H,5-6,11-14H2,1-4H3,(H,32,33,35,36)
InChIKeyXDZYAZWBMVQUTC-UHFFFAOYSA-N
MW543.65 g/mol
LogP4.38
Rot. Bonds8

About [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone

[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 166626343) has the molecular formula C29H34FN9O and a molecular weight of 543.65 g/mol. Its IUPAC name is [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID166626343
Molecular FormulaC29H34FN9O
Molecular Weight543.65 g/mol
Exact Mass543.29
IUPAC Name[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(C)C)CC5)cn4)ncc3F)cc2n1
InChIInChI=1S/C29H34FN9O/c1-5-37(6-2)26-18-31-23-9-7-20(15-24(23)34-26)27-22(30)17-33-29(36-27)35-25-10-8-21(16-32-25)28(40)39-13-11-38(12-14-39)19(3)4/h7-10,15-19H,5-6,11-14H2,1-4H3,(H,32,33,35,36)
InChIKeyXDZYAZWBMVQUTC-UHFFFAOYSA-N
XLogP4.38
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 166626343) is [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(C)C)CC5)cn4)ncc3F)cc2n1.
What is the InChIKey of [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is XDZYAZWBMVQUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN9O/c1-5-37(6-2)26-18-31-23-9-7-20(15-24(23)34-26)27-22(30)17-33-29(36-27)35-25-10-8-21(16-32-25)28(40)39-13-11-38(12-14-39)19(3)4/h7-10,15-19H,5-6,11-14H2,1-4H3,(H,32,33,35,36).
What are the key properties of [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 543.65 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 166626343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).