5-fluoro-4-N-[(3R)-1-methylpyrrolidin-3-yl]-6-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine

C27H35FN8O2 — CID 121335824

IUPAC5-fluoro-4-N-[(3R)-1-methylpyrrolidin-3-yl]-6-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine
SMILESCN1CC[C@@H](Nc2ncnc(NC3CCC(Oc4cc(N5CCOCC5)cc5nccnc45)CC3)c2F)C1
InChIInChI=1S/C27H35FN8O2/c1-35-9-6-19(16-35)34-27-24(28)26(31-17-32-27)33-18-2-4-21(5-3-18)38-23-15-20(36-10-12-37-13-11-36)14-22-25(23)30-8-7-29-22/h7-8,14-15,17-19,21H,2-6,9-13,16H2,1H3,(H2,31,32,33,34)/t18?,19-,21?/m1/s1
InChIKeyNMYCEMBDAPGWTI-OBXNSHGQSA-N
MW522.63 g/mol
LogP3.31
Rot. Bonds7

About 5-fluoro-4-N-[(3R)-1-methylpyrrolidin-3-yl]-6-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine

5-fluoro-4-N-[(3R)-1-methylpyrrolidin-3-yl]-6-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine (PubChem CID 121335824) has the molecular formula C27H35FN8O2 and a molecular weight of 522.63 g/mol. Its IUPAC name is 5-fluoro-4-N-[(3R)-1-methylpyrrolidin-3-yl]-6-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-[(3R)-1-methylpyrrolidin-3-yl]-6-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine
PubChem CID121335824
Molecular FormulaC27H35FN8O2
Molecular Weight522.63 g/mol
Exact Mass522.29
IUPAC Name5-fluoro-4-N-[(3R)-1-methylpyrrolidin-3-yl]-6-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine
SMILESCN1CC[C@@H](Nc2ncnc(NC3CCC(Oc4cc(N5CCOCC5)cc5nccnc45)CC3)c2F)C1
InChIInChI=1S/C27H35FN8O2/c1-35-9-6-19(16-35)34-27-24(28)26(31-17-32-27)33-18-2-4-21(5-3-18)38-23-15-20(36-10-12-37-13-11-36)14-22-25(23)30-8-7-29-22/h7-8,14-15,17-19,21H,2-6,9-13,16H2,1H3,(H2,31,32,33,34)/t18?,19-,21?/m1/s1
InChIKeyNMYCEMBDAPGWTI-OBXNSHGQSA-N
XLogP3.31
TPSA100.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-fluoro-4-N-[(3R)-1-methylpyrrolidin-3-yl]-6-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-[(3R)-1-methylpyrrolidin-3-yl]-6-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-fluoro-4-N-[(3R)-1-methylpyrrolidin-3-yl]-6-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine (CID 121335824) is 5-fluoro-4-N-[(3R)-1-methylpyrrolidin-3-yl]-6-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-fluoro-4-N-[(3R)-1-methylpyrrolidin-3-yl]-6-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-fluoro-4-N-[(3R)-1-methylpyrrolidin-3-yl]-6-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine is CN1CC[C@@H](Nc2ncnc(NC3CCC(Oc4cc(N5CCOCC5)cc5nccnc45)CC3)c2F)C1.
What is the InChIKey of 5-fluoro-4-N-[(3R)-1-methylpyrrolidin-3-yl]-6-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine?
The InChIKey is NMYCEMBDAPGWTI-OBXNSHGQSA-N. The full InChI is InChI=1S/C27H35FN8O2/c1-35-9-6-19(16-35)34-27-24(28)26(31-17-32-27)33-18-2-4-21(5-3-18)38-23-15-20(36-10-12-37-13-11-36)14-22-25(23)30-8-7-29-22/h7-8,14-15,17-19,21H,2-6,9-13,16H2,1H3,(H2,31,32,33,34)/t18?,19-,21?/m1/s1.
What are the key properties of 5-fluoro-4-N-[(3R)-1-methylpyrrolidin-3-yl]-6-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine?
5-fluoro-4-N-[(3R)-1-methylpyrrolidin-3-yl]-6-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine has a molecular weight of 522.63 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-[(3R)-1-methylpyrrolidin-3-yl]-6-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 121335824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).