4-(5-chloro-3-nitro-2-pyridinyl)morpholine;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine

C37H38ClF2N9O5 — CID 67507870

IUPAC4-(5-chloro-3-nitro-2-pyridinyl)morpholine;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine
SMILESCc1c(-c2cncc(F)c2)nc2cc(F)ccc2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.O=[N+]([O-])c1cc(Cl)cnc1N1CCOCC1
InChIInChI=1S/C28H28F2N6O2.C9H10ClN3O3/c1-18-26(19-12-21(30)16-31-15-19)33-24-13-20(29)2-3-23(24)27(18)34-25-14-22(35-4-8-37-9-5-35)17-32-28(25)36-6-10-38-11-7-36;10-7-5-8(13(14)15)9(11-6-7)12-1-3-16-4-2-12/h2-3,12-17H,4-11H2,1H3,(H,33,34);5-6H,1-4H2
InChIKeyFNPTUTLKBVTPNO-UHFFFAOYSA-N
MW762.22 g/mol
LogP6.18
Rot. Bonds7

About 4-(5-chloro-3-nitro-2-pyridinyl)morpholine;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine

4-(5-chloro-3-nitro-2-pyridinyl)morpholine;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine (PubChem CID 67507870) has the molecular formula C37H38ClF2N9O5 and a molecular weight of 762.22 g/mol. Its IUPAC name is 4-(5-chloro-3-nitro-2-pyridinyl)morpholine;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine.

Molecular Properties

Compound Name4-(5-chloro-3-nitro-2-pyridinyl)morpholine;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine
PubChem CID67507870
Molecular FormulaC37H38ClF2N9O5
Molecular Weight762.22 g/mol
Exact Mass761.27
IUPAC Name4-(5-chloro-3-nitro-2-pyridinyl)morpholine;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine
SMILESCc1c(-c2cncc(F)c2)nc2cc(F)ccc2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.O=[N+]([O-])c1cc(Cl)cnc1N1CCOCC1
InChIInChI=1S/C28H28F2N6O2.C9H10ClN3O3/c1-18-26(19-12-21(30)16-31-15-19)33-24-13-20(29)2-3-23(24)27(18)34-25-14-22(35-4-8-37-9-5-35)17-32-28(25)36-6-10-38-11-7-36;10-7-5-8(13(14)15)9(11-6-7)12-1-3-16-4-2-12/h2-3,12-17H,4-11H2,1H3,(H,33,34);5-6H,1-4H2
InChIKeyFNPTUTLKBVTPNO-UHFFFAOYSA-N
XLogP6.18
TPSA144.14 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.22
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-nitro-2-pyridinyl)morpholine;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine?
The IUPAC name of 4-(5-chloro-3-nitro-2-pyridinyl)morpholine;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine (CID 67507870) is 4-(5-chloro-3-nitro-2-pyridinyl)morpholine;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine.
What is the SMILES notation for 4-(5-chloro-3-nitro-2-pyridinyl)morpholine;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine?
The canonical SMILES for 4-(5-chloro-3-nitro-2-pyridinyl)morpholine;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine is Cc1c(-c2cncc(F)c2)nc2cc(F)ccc2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.O=[N+]([O-])c1cc(Cl)cnc1N1CCOCC1.
What is the InChIKey of 4-(5-chloro-3-nitro-2-pyridinyl)morpholine;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine?
The InChIKey is FNPTUTLKBVTPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O2.C9H10ClN3O3/c1-18-26(19-12-21(30)16-31-15-19)33-24-13-20(29)2-3-23(24)27(18)34-25-14-22(35-4-8-37-9-5-35)17-32-28(25)36-6-10-38-11-7-36;10-7-5-8(13(14)15)9(11-6-7)12-1-3-16-4-2-12/h2-3,12-17H,4-11H2,1H3,(H,33,34);5-6H,1-4H2.
What are the key properties of 4-(5-chloro-3-nitro-2-pyridinyl)morpholine;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine?
4-(5-chloro-3-nitro-2-pyridinyl)morpholine;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine has a molecular weight of 762.22 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-nitro-2-pyridinyl)morpholine;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine is sourced from PubChem (CID 67507870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).