5-fluoro-6-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine

C28H37FN8O2 — CID 121335881

IUPAC5-fluoro-6-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine
SMILESCN1CCC[C@H]1CNc1ncnc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)c1F
InChIInChI=1S/C28H37FN8O2/c1-36-10-2-3-20(36)17-32-27-25(29)28(34-18-33-27)35-19-4-6-22(7-5-19)39-24-16-21(37-11-13-38-14-12-37)15-23-26(24)31-9-8-30-23/h8-9,15-16,18-20,22H,2-7,10-14,17H2,1H3,(H2,32,33,34,35)/t19?,20-,22?/m0/s1
InChIKeyVPXFUAYGWMDNOT-FUHYEJFZSA-N
MW536.66 g/mol
LogP3.70
Rot. Bonds8

About 5-fluoro-6-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine

5-fluoro-6-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine (PubChem CID 121335881) has the molecular formula C28H37FN8O2 and a molecular weight of 536.66 g/mol. Its IUPAC name is 5-fluoro-6-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-fluoro-6-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine
PubChem CID121335881
Molecular FormulaC28H37FN8O2
Molecular Weight536.66 g/mol
Exact Mass536.30
IUPAC Name5-fluoro-6-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine
SMILESCN1CCC[C@H]1CNc1ncnc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)c1F
InChIInChI=1S/C28H37FN8O2/c1-36-10-2-3-20(36)17-32-27-25(29)28(34-18-33-27)35-19-4-6-22(7-5-19)39-24-16-21(37-11-13-38-14-12-37)15-23-26(24)31-9-8-30-23/h8-9,15-16,18-20,22H,2-7,10-14,17H2,1H3,(H2,32,33,34,35)/t19?,20-,22?/m0/s1
InChIKeyVPXFUAYGWMDNOT-FUHYEJFZSA-N
XLogP3.70
TPSA100.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-fluoro-6-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine (CID 121335881) is 5-fluoro-6-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-fluoro-6-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-fluoro-6-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine is CN1CCC[C@H]1CNc1ncnc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)c1F.
What is the InChIKey of 5-fluoro-6-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine?
The InChIKey is VPXFUAYGWMDNOT-FUHYEJFZSA-N. The full InChI is InChI=1S/C28H37FN8O2/c1-36-10-2-3-20(36)17-32-27-25(29)28(34-18-33-27)35-19-4-6-22(7-5-19)39-24-16-21(37-11-13-38-14-12-37)15-23-26(24)31-9-8-30-23/h8-9,15-16,18-20,22H,2-7,10-14,17H2,1H3,(H2,32,33,34,35)/t19?,20-,22?/m0/s1.
What are the key properties of 5-fluoro-6-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine?
5-fluoro-6-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine has a molecular weight of 536.66 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-4-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 121335881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).